NPASS Natural Product

Natural Product: NPC100321

Natural Product ID:	NPC100321
Common Name:	Chrysaibol
IUPAC Name:	(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]pentanediamide
Synonyms:	chrysaibol
Molecular Formula:	C77H125N19O19
Standard InCHIKey:	IPCNUNZLKUHWAZ-WGRFOCSXSA-N
Standard InCHI:	InChI=1S/C77H125N19O19/c1-39(2)34-50(88-67(111)73(11,12)93-68(112)75(15,16)91-63(107)52(83-43(8)98)36-44-37-81-46-25-22-21-24-45(44)46)60(104)89-57(41(5)6)65(109)85-49(29-32-56(80)101)61(105)90-74(13,14)69(113)95-76(17,18)70(114)94-72(9,10)66(110)87-48(28-31-55(79)100)59(103)86-51(35-40(3)4)62(106)92-77(19,20)71(115)96-33-23-26-53(96)64(108)84-47(27-30-54(78)99)58(102)82-42(7)38-97/h21-22,24-25,37,39-42,47-53,57,81,97H,23,26-36,38H2,1-20H3,(H2,78,99)(H2,79,100)(H2,80,101)(H,82,102)(H,83,98)(H,84,108)(H,85,109)(H,86,103)(H,87,110)(H,88,111)(H,89,104)(H,90,105)(H,91,107)(H,92,106)(H,93,112)(H,94,114)(H,95,113)/t42-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1
Canonical SMILES:	OC[C@@H](N=C([C@@H](N=C([C@@H]1CCCN1C(=O)C(N=C([C@@H](N=C([C@@H](N=C(C(N=C(C(N=C(C(N=C([C@@H](N=C([C@H](C(C)C)N=C([C@@H](N=C(C(N=C(C(N=C([C@H](Cc1c[nH]c2c1cccc2)N=C(O)C)O)(C)C)O)(C)C)O)CC(C)C)O)O)CCC(=N)O)O)(C)C)O)(C)C)O)(C)C)O)CCC(=N)O)O)CC(C)C)O)(C)C)O)CCC(=N)O)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33104	sepedonium chrysospermum	Species	Hypocreaceae	Eukaryota		New Zealand		PMID[18702471]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	IC50	=	6610	nM	19182783
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	IC50	=	1540	nM	19182783

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC100321 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	239
0.1-0.2	1426
0.2-0.3	11497
0.3-0.4	12665
0.4-0.5	1964
0.5-0.6	1607
0.6-0.7	986
0.7-0.8	416
0.8-0.85	66
0.85-0.9	11
0.9-0.95	11
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9609	High Similarity	NPC473640
0.9451	High Similarity	NPC475506
0.9399	High Similarity	NPC155143
0.9379	High Similarity	NPC213629
0.9309	High Similarity	NPC320968
0.918	High Similarity	NPC171317
0.9101	High Similarity	NPC223791
0.9101	High Similarity	NPC107077
0.9096	High Similarity	NPC54420
0.9058	High Similarity	NPC75634
0.9027	High Similarity	NPC293917
0.9	High Similarity	NPC162860
0.8736	High Similarity	NPC94752
0.8705	High Similarity	NPC478158
0.8691	High Similarity	NPC473376
0.8667	High Similarity	NPC110602
0.8667	High Similarity	NPC75726
0.8667	High Similarity	NPC31385
0.8636	High Similarity	NPC281049
0.8596	High Similarity	NPC314603
0.8587	High Similarity	NPC17059
0.858	High Similarity	NPC160105
0.8528	High Similarity	NPC54744
0.8485	Intermediate Similarity	NPC478157
0.8449	Intermediate Similarity	NPC243716
0.8424	Intermediate Similarity	NPC228835
0.8424	Intermediate Similarity	NPC165495
0.8394	Intermediate Similarity	NPC476874
0.8385	Intermediate Similarity	NPC470497
0.8358	Intermediate Similarity	NPC477714
0.8351	Intermediate Similarity	NPC473763
0.8351	Intermediate Similarity	NPC117244
0.8333	Intermediate Similarity	NPC64216
0.8315	Intermediate Similarity	NPC233936
0.8268	Intermediate Similarity	NPC474561
0.8268	Intermediate Similarity	NPC49954
0.8239	Intermediate Similarity	NPC469762
0.8221	Intermediate Similarity	NPC326363
0.8218	Intermediate Similarity	NPC477715
0.8207	Intermediate Similarity	NPC11126
0.8199	Intermediate Similarity	NPC478028
0.8187	Intermediate Similarity	NPC470499
0.8182	Intermediate Similarity	NPC469785
0.8167	Intermediate Similarity	NPC54988
0.8162	Intermediate Similarity	NPC91179
0.8152	Intermediate Similarity	NPC59269
0.8148	Intermediate Similarity	NPC321708
0.8143	Intermediate Similarity	NPC89987
0.8138	Intermediate Similarity	NPC474707
0.8134	Intermediate Similarity	NPC69843
0.8131	Intermediate Similarity	NPC323927
0.8125	Intermediate Similarity	NPC70922
0.8125	Intermediate Similarity	NPC75540
0.8125	Intermediate Similarity	NPC80597
0.8125	Intermediate Similarity	NPC212376
0.8125	Intermediate Similarity	NPC211572
0.8122	Intermediate Similarity	NPC478029
0.8112	Intermediate Similarity	NPC193761
0.8108	Intermediate Similarity	NPC126709
0.8108	Intermediate Similarity	NPC248041
0.8108	Intermediate Similarity	NPC283219
0.8101	Intermediate Similarity	NPC282231
0.8098	Intermediate Similarity	NPC267885
0.8085	Intermediate Similarity	NPC15102
0.8068	Intermediate Similarity	NPC259644
0.8068	Intermediate Similarity	NPC469760
0.8068	Intermediate Similarity	NPC469786
0.8068	Intermediate Similarity	NPC73952
0.8068	Intermediate Similarity	NPC25008
0.8068	Intermediate Similarity	NPC469763
0.8068	Intermediate Similarity	NPC469765
0.8066	Intermediate Similarity	NPC325976
0.8056	Intermediate Similarity	NPC311276
0.8054	Intermediate Similarity	NPC145885
0.8054	Intermediate Similarity	NPC84827
0.8054	Intermediate Similarity	NPC14113
0.8053	Intermediate Similarity	NPC65215
0.8053	Intermediate Similarity	NPC173028
0.8045	Intermediate Similarity	NPC279918
0.8043	Intermediate Similarity	NPC203468
0.8043	Intermediate Similarity	NPC110500
0.8043	Intermediate Similarity	NPC149155
0.8042	Intermediate Similarity	NPC235684
0.8039	Intermediate Similarity	NPC79386
0.8022	Intermediate Similarity	NPC63751
0.8022	Intermediate Similarity	NPC201700
0.8	Intermediate Similarity	NPC204565
0.8	Intermediate Similarity	NPC317030
0.8	Intermediate Similarity	NPC314957
0.7989	Intermediate Similarity	NPC230869
0.797	Intermediate Similarity	NPC300183
0.7956	Intermediate Similarity	NPC194640
0.7956	Intermediate Similarity	NPC40779
0.7938	Intermediate Similarity	NPC294693
0.7926	Intermediate Similarity	NPC71037
0.7905	Intermediate Similarity	NPC319232
0.7905	Intermediate Similarity	NPC24370
0.7887	Intermediate Similarity	NPC474177
0.7884	Intermediate Similarity	NPC163055
0.7849	Intermediate Similarity	NPC469938
0.7847	Intermediate Similarity	NPC155444
0.7846	Intermediate Similarity	NPC133366
0.7826	Intermediate Similarity	NPC78020
0.7824	Intermediate Similarity	NPC28945
0.7816	Intermediate Similarity	NPC471192
0.7805	Intermediate Similarity	NPC229348
0.7778	Intermediate Similarity	NPC16659
0.7766	Intermediate Similarity	NPC248454
0.7766	Intermediate Similarity	NPC64436
0.7757	Intermediate Similarity	NPC475969
0.7757	Intermediate Similarity	NPC475859
0.7757	Intermediate Similarity	NPC474877
0.7756	Intermediate Similarity	NPC153980
0.7756	Intermediate Similarity	NPC6865
0.7732	Intermediate Similarity	NPC95783
0.773	Intermediate Similarity	NPC317430
0.7727	Intermediate Similarity	NPC314372
0.7725	Intermediate Similarity	NPC265710
0.7725	Intermediate Similarity	NPC213468
0.7716	Intermediate Similarity	NPC11445
0.771	Intermediate Similarity	NPC477176
0.771	Intermediate Similarity	NPC477175
0.771	Intermediate Similarity	NPC470729
0.771	Intermediate Similarity	NPC470730
0.7708	Intermediate Similarity	NPC188387
0.7708	Intermediate Similarity	NPC280290
0.7708	Intermediate Similarity	NPC163421
0.7707	Intermediate Similarity	NPC72956
0.7701	Intermediate Similarity	NPC472123
0.77	Intermediate Similarity	NPC476491
0.7696	Intermediate Similarity	NPC469358
0.7696	Intermediate Similarity	NPC271862
0.7685	Intermediate Similarity	NPC323752
0.7685	Intermediate Similarity	NPC63279
0.7684	Intermediate Similarity	NPC300688
0.7681	Intermediate Similarity	NPC313640
0.7677	Intermediate Similarity	NPC262898
0.7677	Intermediate Similarity	NPC229332
0.7674	Intermediate Similarity	NPC477177
0.7672	Intermediate Similarity	NPC151939
0.7672	Intermediate Similarity	NPC473380
0.7672	Intermediate Similarity	NPC240088
0.7672	Intermediate Similarity	NPC68354
0.767	Intermediate Similarity	NPC471194
0.767	Intermediate Similarity	NPC471193
0.7668	Intermediate Similarity	NPC315555
0.7665	Intermediate Similarity	NPC157828
0.7665	Intermediate Similarity	NPC195239
0.7664	Intermediate Similarity	NPC56109
0.7664	Intermediate Similarity	NPC191382
0.7663	Intermediate Similarity	NPC102423
0.7654	Intermediate Similarity	NPC105818
0.7654	Intermediate Similarity	NPC24678
0.765	Intermediate Similarity	NPC297642
0.7647	Intermediate Similarity	NPC258062
0.7647	Intermediate Similarity	NPC127677
0.7644	Intermediate Similarity	NPC153400
0.7639	Intermediate Similarity	NPC165743
0.7634	Intermediate Similarity	NPC477630
0.7634	Intermediate Similarity	NPC477635
0.7632	Intermediate Similarity	NPC219336
0.763	Intermediate Similarity	NPC473317
0.7626	Intermediate Similarity	NPC179701
0.7624	Intermediate Similarity	NPC98715
0.7621	Intermediate Similarity	NPC54981
0.7617	Intermediate Similarity	NPC308931
0.7617	Intermediate Similarity	NPC99939
0.7614	Intermediate Similarity	NPC190296
0.7606	Intermediate Similarity	NPC313791
0.7604	Intermediate Similarity	NPC472108
0.7604	Intermediate Similarity	NPC139291
0.7604	Intermediate Similarity	NPC220852
0.7598	Intermediate Similarity	NPC473362
0.7598	Intermediate Similarity	NPC225821
0.7598	Intermediate Similarity	NPC46225
0.7598	Intermediate Similarity	NPC166492
0.7588	Intermediate Similarity	NPC227582
0.7582	Intermediate Similarity	NPC285469
0.7579	Intermediate Similarity	NPC111275
0.7579	Intermediate Similarity	NPC183662
0.7579	Intermediate Similarity	NPC15573
0.7579	Intermediate Similarity	NPC217372
0.7574	Intermediate Similarity	NPC476073
0.7571	Intermediate Similarity	NPC475736
0.7571	Intermediate Similarity	NPC473310
0.7569	Intermediate Similarity	NPC200214
0.7566	Intermediate Similarity	NPC275305
0.7566	Intermediate Similarity	NPC37423
0.7565	Intermediate Similarity	NPC472294
0.7562	Intermediate Similarity	NPC303820
0.7562	Intermediate Similarity	NPC106771
0.7562	Intermediate Similarity	NPC205254
0.7562	Intermediate Similarity	NPC23420
0.7562	Intermediate Similarity	NPC252338
0.756	Intermediate Similarity	NPC470732
0.756	Intermediate Similarity	NPC470731
0.7557	Intermediate Similarity	NPC469766
0.7554	Intermediate Similarity	NPC131718
0.755	Intermediate Similarity	NPC265576
0.755	Intermediate Similarity	NPC131887

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC100321 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	165
0.1-0.2	484
0.2-0.3	1009
0.3-0.4	1671
0.4-0.5	2579
0.5-0.6	2148
0.6-0.7	934
0.7-0.8	146
0.8-0.85	22
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9027	High Similarity	NPD7621	Clinical (unspecified phase)
0.8989	High Similarity	NPD8272	Phase 2
0.8796	High Similarity	NPD8493	Clinical (unspecified phase)
0.8462	Intermediate Similarity	NPD6595	Phase 3
0.838	Intermediate Similarity	NPD4184	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD7470	Discontinued
0.8283	Intermediate Similarity	NPD7809	Clinical (unspecified phase)
0.827	Intermediate Similarity	NPD2095	Phase 2
0.827	Intermediate Similarity	NPD2094	Phase 2
0.827	Intermediate Similarity	NPD2092	Phase 2
0.8241	Intermediate Similarity	NPD8013	Clinical (unspecified phase)
0.8226	Intermediate Similarity	NPD2091	Phase 2
0.8226	Intermediate Similarity	NPD2096	Phase 2
0.822	Intermediate Similarity	NPD7944	Discontinued
0.8218	Intermediate Similarity	NPD8406	Clinical (unspecified phase)
0.8209	Intermediate Similarity	NPD7970	Approved
0.8209	Intermediate Similarity	NPD7971	Clinical (unspecified phase)
0.8172	Intermediate Similarity	NPD5728	Clinical (unspecified phase)
0.8148	Intermediate Similarity	NPD8110	Clinical (unspecified phase)
0.8131	Intermediate Similarity	NPD8322	Phase 2
0.8098	Intermediate Similarity	NPD749	Clinical (unspecified phase)
0.8088	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.8077	Intermediate Similarity	NPD7711	Discontinued
0.8043	Intermediate Similarity	NPD482	Approved
0.8	Intermediate Similarity	NPD8431	Approved
0.799	Intermediate Similarity	NPD7957	Phase 1
0.799	Intermediate Similarity	NPD7958	Clinical (unspecified phase)
0.7989	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.798	Intermediate Similarity	NPD8072	Approved
0.7952	Intermediate Similarity	NPD7730	Approved
0.7952	Intermediate Similarity	NPD7731	Approved
0.7943	Intermediate Similarity	NPD7271	Approved
0.7938	Intermediate Similarity	NPD7618	Phase 3
0.7938	Intermediate Similarity	NPD7619	Phase 3
0.7921	Intermediate Similarity	NPD7998	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD750	Phase 2
0.7879	Intermediate Similarity	NPD7903	Clinical (unspecified phase)
0.7877	Intermediate Similarity	NPD7824	Approved
0.7872	Intermediate Similarity	NPD8464	Clinical (unspecified phase)
0.7861	Intermediate Similarity	NPD2144	Approved
0.7861	Intermediate Similarity	NPD6203	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD7594	Clinical (unspecified phase)
0.7831	Intermediate Similarity	NPD3038	Discontinued
0.7822	Intermediate Similarity	NPD7947	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD3961	Discontinued
0.7772	Intermediate Similarity	NPD6838	Clinical (unspecified phase)
0.7767	Intermediate Similarity	NPD7791	Approved
0.7767	Intermediate Similarity	NPD7952	Approved
0.7767	Intermediate Similarity	NPD7790	Approved
0.7767	Intermediate Similarity	NPD7953	Approved
0.7767	Intermediate Similarity	NPD7950	Approved
0.7767	Intermediate Similarity	NPD7789	Approved
0.7767	Intermediate Similarity	NPD7951	Approved
0.775	Intermediate Similarity	NPD8073	Approved
0.7725	Intermediate Similarity	NPD4076	Approved
0.7725	Intermediate Similarity	NPD4079	Approved
0.7673	Intermediate Similarity	NPD5426	Phase 3
0.7672	Intermediate Similarity	NPD3505	Approved
0.7672	Intermediate Similarity	NPD3506	Approved
0.767	Intermediate Similarity	NPD8093	Discontinued
0.767	Intermediate Similarity	NPD8458	Clinical (unspecified phase)
0.7664	Intermediate Similarity	NPD7780	Approved
0.7664	Intermediate Similarity	NPD7781	Approved
0.7659	Intermediate Similarity	NPD7825	Clinical (unspecified phase)
0.7634	Intermediate Similarity	NPD5069	Clinical (unspecified phase)
0.7633	Intermediate Similarity	NPD8488	Clinical (unspecified phase)
0.7629	Intermediate Similarity	NPD3486	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD4075	Phase 2
0.7596	Intermediate Similarity	NPD8112	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD7712	Clinical (unspecified phase)
0.7538	Intermediate Similarity	NPD7818	Clinical (unspecified phase)
0.7538	Intermediate Similarity	NPD6141	Clinical (unspecified phase)
0.7524	Intermediate Similarity	NPD8000	Clinical (unspecified phase)
0.7512	Intermediate Similarity	NPD8410	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7948	Phase 1
0.7487	Intermediate Similarity	NPD6217	Discontinued
0.7474	Intermediate Similarity	NPD5065	Approved
0.7464	Intermediate Similarity	NPD8094	Discontinued
0.745	Intermediate Similarity	NPD6449	Clinical (unspecified phase)
0.7443	Intermediate Similarity	NPD786	Approved
0.7441	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD8114	Approved
0.7415	Intermediate Similarity	NPD8115	Approved
0.7413	Intermediate Similarity	NPD6664	Approved
0.7407	Intermediate Similarity	NPD7603	Discontinued
0.7379	Intermediate Similarity	NPD4862	Clinical (unspecified phase)
0.7363	Intermediate Similarity	NPD2172	Phase 1
0.7358	Intermediate Similarity	NPD8386	Phase 2
0.7353	Intermediate Similarity	NPD7817	Phase 1
0.7306	Intermediate Similarity	NPD4181	Approved
0.7304	Intermediate Similarity	NPD484	Approved
0.7295	Intermediate Similarity	NPD7001	Phase 3
0.7292	Intermediate Similarity	NPD4128	Approved
0.7277	Intermediate Similarity	NPD8257	Approved
0.7277	Intermediate Similarity	NPD8258	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD8256	Approved
0.7273	Intermediate Similarity	NPD198	Clinical (unspecified phase)
0.7268	Intermediate Similarity	NPD5017	Discontinued
0.7263	Intermediate Similarity	NPD4638	Approved
0.7263	Intermediate Similarity	NPD2185	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD4640	Approved
0.7263	Intermediate Similarity	NPD1722	Approved
0.7263	Intermediate Similarity	NPD4639	Approved
0.7255	Intermediate Similarity	NPD6999	Discontinued
0.7255	Intermediate Similarity	NPD7000	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD6375	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD6180	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD8289	Discontinued
0.7246	Intermediate Similarity	NPD8169	Discontinued
0.7225	Intermediate Similarity	NPD7666	Phase 3
0.7225	Intermediate Similarity	NPD7665	Phase 2
0.722	Intermediate Similarity	NPD4600	Approved
0.722	Intermediate Similarity	NPD4601	Approved
0.7214	Intermediate Similarity	NPD6665	Discontinued
0.7213	Intermediate Similarity	NPD3100	Discontinued
0.7211	Intermediate Similarity	NPD2639	Approved
0.7211	Intermediate Similarity	NPD2642	Approved
0.7196	Intermediate Similarity	NPD5140	Approved
0.7196	Intermediate Similarity	NPD5138	Approved
0.7195	Intermediate Similarity	NPD8372	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD1038	Approved
0.7178	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD5744	Clinical (unspecified phase)
0.7156	Intermediate Similarity	NPD7716	Approved
0.7156	Intermediate Similarity	NPD7717	Approved
0.7143	Intermediate Similarity	NPD6277	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6615	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2509	Approved
0.7143	Intermediate Similarity	NPD8026	Phase 1
0.7143	Intermediate Similarity	NPD2510	Approved
0.7136	Intermediate Similarity	NPD4426	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD1325	Approved
0.7135	Intermediate Similarity	NPD1326	Approved
0.7129	Intermediate Similarity	NPD6732	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD4374	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD8408	Discontinued
0.7101	Intermediate Similarity	NPD7727	Phase 2
0.7101	Intermediate Similarity	NPD8284	Discontinued
0.71	Intermediate Similarity	NPD8021	Approved
0.71	Intermediate Similarity	NPD8020	Approved
0.7094	Intermediate Similarity	NPD802	Phase 2
0.709	Intermediate Similarity	NPD2511	Approved
0.7085	Intermediate Similarity	NPD5555	Phase 1
0.7083	Intermediate Similarity	NPD5021	Discontinued
0.7083	Intermediate Similarity	NPD4779	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD5901	Discontinued
0.7079	Intermediate Similarity	NPD5592	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD5596	Phase 2
0.7067	Intermediate Similarity	NPD5721	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD4703	Approved
0.7065	Intermediate Similarity	NPD4702	Approved
0.7065	Intermediate Similarity	NPD6965	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD8123	Approved
0.7041	Intermediate Similarity	NPD8122	Approved
0.7035	Intermediate Similarity	NPD1096	Discontinued
0.7033	Intermediate Similarity	NPD2121	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD6824	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD4174	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD3321	Discontinued
0.7027	Intermediate Similarity	NPD5559	Phase 2
0.7026	Intermediate Similarity	NPD5322	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD276	Clinical (unspecified phase)
0.7016	Intermediate Similarity	NPD8129	Discovery
0.7016	Intermediate Similarity	NPD3323	Discontinued
0.7015	Intermediate Similarity	NPD3002	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD8250	Phase 2
0.701	Intermediate Similarity	NPD5934	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD8037	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD8036	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1403	Approved
0.7	Intermediate Similarity	NPD1404	Approved
0.6995	Remote Similarity	NPD2641	Approved
0.6995	Remote Similarity	NPD2640	Approved
0.6995	Remote Similarity	NPD2844	Phase 3
0.6991	Remote Similarity	NPD5612	Discontinued
0.699	Remote Similarity	NPD6044	Discontinued
0.6989	Remote Similarity	NPD4463	Approved
0.6989	Remote Similarity	NPD4462	Approved
0.6982	Remote Similarity	NPD6165	Phase 2
0.6982	Remote Similarity	NPD6164	Phase 2
0.6971	Remote Similarity	NPD8248	Clinical (unspecified phase)
0.6965	Remote Similarity	NPD7026	Phase 2
0.6963	Remote Similarity	NPD6771	Discontinued
0.6959	Remote Similarity	NPD8271	Discontinued
0.6959	Remote Similarity	NPD5818	Discontinued
0.695	Remote Similarity	NPD3607	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD2125	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD4499	Approved
0.694	Remote Similarity	NPD3717	Discontinued
0.6939	Remote Similarity	NPD4736	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD1783	Clinical (unspecified phase)
0.6934	Remote Similarity	NPD1392	Approved
0.6927	Remote Similarity	NPD3583	Phase 2
0.6927	Remote Similarity	NPD1304	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD3116	Approved
0.6923	Remote Similarity	NPD3117	Approved
0.692	Remote Similarity	NPD8374	Phase 3
0.6919	Remote Similarity	NPD8098	Approved
0.6915	Remote Similarity	NPD2837	Discontinued
0.6912	Remote Similarity	NPD6630	Clinical (unspecified phase)

Structure

NPC100321 OpenBabel07101719122D 115117 0 0 1 0 0 0 0 0999 V2000 14.5676 8.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2149 8.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 5.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 4.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9203 7.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2730 7.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7599 4.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1060 2.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1550 1.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3498 7.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3988 6.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4006 3.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4495 2.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7184 6.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9753 7.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9066 -0.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9555 -1.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 2.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6865 2.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6865 1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8205 2.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8205 0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 2.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6110 2.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5528 3.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3019 3.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8837 3.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8547 7.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6944 3.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4156 1.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 5.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5457 8.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0366 4.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2512 7.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 4.4347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0690 3.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0034 2.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9545 2.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9545 1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 2.7026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9418 1.6057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5309 3.7466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1856 6.5113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6765 2.9726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.7162 3.7775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9711 4.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9055 3.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5602 6.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9945 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 1.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2075 6.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8400 2.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4072 4.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8911 5.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2290 0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4728 5.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7892 6.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5236 1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1853 0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 1.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1419 6.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1927 2.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7673 6.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1634 -0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 2.7026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9492 3.8351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5965 4.3704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0034 1.0005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 4.4347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0471 3.0344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 1.8366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2001 4.4898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 2.7647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2509 0.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4946 5.5602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5383 5.9761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1708 2.0524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0764 5.4717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 2.4373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1201 5.8876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8763 0.9820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8326 0.5661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 5.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3998 2.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6621 4.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2364 2.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 3.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 1.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8985 7.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8181 2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 1.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4291 4.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9129 5.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7818 4.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4802 7.5818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5454 1.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5162 -0.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 6 41 1 0 0 0 0 8 43 1 0 0 0 0 9 72 1 0 0 0 0 10 72 1 0 0 0 0 11 73 1 0 0 0 0 12 73 1 0 0 0 0 13 74 1 0 0 0 0 14 74 1 0 0 0 0 15 75 1 0 0 0 0 16 75 1 0 0 0 0 17 76 1 0 0 0 0 18 76 1 0 0 0 0 19 77 1 0 0 0 0 20 77 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 33 1 0 0 0 0 24 45 2 0 0 0 0 25 46 2 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 96 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 36 44 1 0 0 0 0 37 44 2 0 0 0 0 37 81 1 0 0 0 0 38 42 1 0 0 0 0 38 97 1 0 0 0 0 42 7 1 1 0 0 0 42 82 1 0 0 0 0 43 83 2 3 0 0 0 43 98 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 81 1 0 0 0 0 47 27 1 1 0 0 0 47 58 1 0 0 0 0 47 84 1 0 0 0 0 48 28 1 6 0 0 0 48 59 1 0 0 0 0 48 87 1 0 0 0 0 49 29 1 6 0 0 0 49 61 1 0 0 0 0 49 85 1 0 0 0 0 50 34 1 6 0 0 0 50 60 1 0 0 0 0 50 88 1 0 0 0 0 51 35 1 6 0 0 0 51 62 1 0 0 0 0 51 86 1 0 0 0 0 52 36 1 6 0 0 0 52 63 1 0 0 0 0 52 83 1 0 0 0 0 53 64 1 1 0 0 0 53 96 1 0 0 0 0 54 78 2 0 0 0 0 54 99 1 0 0 0 0 55 79 2 0 0 0 0 55100 1 0 0 0 0 56 80 2 0 0 0 0 56101 1 0 0 0 0 57 41 1 6 0 0 0 57 65 1 0 0 0 0 57 89 1 0 0 0 0 58 82 2 3 0 0 0 58102 1 0 0 0 0 59 86 2 3 0 0 0 59103 1 0 0 0 0 60 89 2 3 0 0 0 60104 1 0 0 0 0 61 90 2 3 0 0 0 61105 1 0 0 0 0 62 92 2 3 0 0 0 62106 1 0 0 0 0 63 91 2 3 0 0 0 63107 1 0 0 0 0 64 84 2 3 0 0 0 64108 1 0 0 0 0 65 85 2 3 0 0 0 65109 1 0 0 0 0 66 72 1 0 0 0 0 66 87 2 3 0 0 0 66110 1 0 0 0 0 67 73 1 0 0 0 0 67 88 2 3 0 0 0 67111 1 0 0 0 0 68 75 1 0 0 0 0 68 93 2 3 0 0 0 68112 1 0 0 0 0 69 74 1 0 0 0 0 69 95 2 3 0 0 0 69113 1 0 0 0 0 70 76 1 0 0 0 0 70 94 2 3 0 0 0 70114 1 0 0 0 0 71 77 1 0 0 0 0 71 96 1 0 0 0 0 71115 2 0 0 0 0 72 94 1 0 0 0 0 73 93 1 0 0 0 0 74 90 1 0 0 0 0 75 91 1 0 0 0 0 76 95 1 0 0 0 0 77 92 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	25058082
ChEMBL	CHEMBL504009
ZINC

Physicochemical Properties

Molecular Weight:	1619.94
ALogP:	0.2837
MLogP:	5.75
XLogP:	6.398
# Rotatable Bonds:	84
Polar Surface Area:	644.83
# H-Bond Aceptor:	38
# H-Bond Donor:	22
# Rings:	3
# Heavy Atoms:	115

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General Info & Identifiers & Properties
Structure MOL file
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