NPASS Natural Product

Natural Product: NPC470732

Natural Product ID:	NPC470732
Common Name:	Luteoalbusin B
IUPAC Name:
Synonyms:	Luteoalbusin B
Molecular Formula:	C23H20N4O3S3
Standard InCHIKey:	AKCLRALPZXLOBG-PVSGBFIBSA-N
Standard InCHI:	InChI=1S/C23H20N4O3S3/c1-26-19(29)22-11-21(15-10-24-16-8-4-2-6-13(15)16)14-7-3-5-9-17(14)25-18(21)27(22)20(30)23(26,12-28)32-33-31-22/h2-10,18,24-25,28H,11-12H2,1H3/t18-,21+,22+,23+/m1/s1
Canonical SMILES:	OC[C@@]12SSS[C@@]3(C(=O)N1C)N(C2=O)[C@H]1Nc2c([C@@]1(C3)c1c[nH]c3c1cccc3)cccc2
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
NPO32990	acrostalagmus luteoalbus scsio f457	Species	Plectosphaerellaceae	Eukaryota				PMID[23079524]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT395	Cell Line	SF-268	Homo sapiens	IC50	=	590	nM	23819871
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	250	nM	21733698
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	1290	nM	18625769
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	1310	nM	Open TG-GATES in vivo data: Biochemistry

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 NPC470732 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	305
0.1-0.2	2630
0.2-0.3	15195
0.3-0.4	8704
0.4-0.5	1377
0.5-0.6	1527
0.6-0.7	927
0.7-0.8	198
0.8-0.85	8
0.85-0.9	7
0.9-0.95	10
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9691	High Similarity	NPC470731
0.9409	High Similarity	NPC470729
0.9409	High Similarity	NPC477176
0.9363	High Similarity	NPC474877
0.9163	High Similarity	NPC40455
0.9126	High Similarity	NPC477175
0.9126	High Similarity	NPC470730
0.9082	High Similarity	NPC475859
0.9082	High Similarity	NPC475969
0.9082	High Similarity	NPC477177
0.9038	High Similarity	NPC165743
0.8995	High Similarity	NPC63279
0.8952	High Similarity	NPC297642
0.8927	High Similarity	NPC327095
0.8927	High Similarity	NPC312942
0.8841	High Similarity	NPC19170
0.8714	High Similarity	NPC297862
0.8702	High Similarity	NPC476817
0.8476	Intermediate Similarity	NPC253987
0.8244	Intermediate Similarity	NPC54420
0.8241	Intermediate Similarity	NPC294693
0.8164	Intermediate Similarity	NPC162860
0.8122	Intermediate Similarity	NPC272174
0.8041	Intermediate Similarity	NPC11126
0.803	Intermediate Similarity	NPC17059
0.8	Intermediate Similarity	NPC474896
0.798	Intermediate Similarity	NPC94752
0.797	Intermediate Similarity	NPC228835
0.7963	Intermediate Similarity	NPC31097
0.7941	Intermediate Similarity	NPC171317
0.7905	Intermediate Similarity	NPC107077
0.7905	Intermediate Similarity	NPC223791
0.7854	Intermediate Similarity	NPC473640
0.7826	Intermediate Similarity	NPC475506
0.782	Intermediate Similarity	NPC478158
0.7799	Intermediate Similarity	NPC473376
0.7793	Intermediate Similarity	NPC75634
0.7788	Intermediate Similarity	NPC155143
0.7778	Intermediate Similarity	NPC477714
0.775	Intermediate Similarity	NPC308931
0.775	Intermediate Similarity	NPC99939
0.7744	Intermediate Similarity	NPC161861
0.7733	Intermediate Similarity	NPC478028
0.7731	Intermediate Similarity	NPC477715
0.7727	Intermediate Similarity	NPC16659
0.7723	Intermediate Similarity	NPC213629
0.7721	Intermediate Similarity	NPC478157
0.7696	Intermediate Similarity	NPC281049
0.7677	Intermediate Similarity	NPC265710
0.7674	Intermediate Similarity	NPC54744
0.7667	Intermediate Similarity	NPC317701
0.7665	Intermediate Similarity	NPC478029
0.7638	Intermediate Similarity	NPC91179
0.7628	Intermediate Similarity	NPC75726
0.7628	Intermediate Similarity	NPC31385
0.7628	Intermediate Similarity	NPC110602
0.7626	Intermediate Similarity	NPC473380
0.7626	Intermediate Similarity	NPC240088
0.7623	Intermediate Similarity	NPC191382
0.7623	Intermediate Similarity	NPC56109
0.7598	Intermediate Similarity	NPC128582
0.7581	Intermediate Similarity	NPC320968
0.756	Intermediate Similarity	NPC100321
0.7557	Intermediate Similarity	NPC155444
0.7549	Intermediate Similarity	NPC321708
0.7512	Intermediate Similarity	NPC474389
0.7511	Intermediate Similarity	NPC69843
0.7489	Intermediate Similarity	NPC14812
0.7476	Intermediate Similarity	NPC476460
0.7476	Intermediate Similarity	NPC293917
0.7451	Intermediate Similarity	NPC17273
0.7451	Intermediate Similarity	NPC135601
0.7451	Intermediate Similarity	NPC141612
0.7444	Intermediate Similarity	NPC64216
0.7419	Intermediate Similarity	NPC54981
0.7406	Intermediate Similarity	NPC300183
0.7402	Intermediate Similarity	NPC133003
0.7389	Intermediate Similarity	NPC470205
0.7376	Intermediate Similarity	NPC475736
0.7368	Intermediate Similarity	NPC89987
0.7366	Intermediate Similarity	NPC125181
0.7366	Intermediate Similarity	NPC242872
0.7366	Intermediate Similarity	NPC263117
0.7364	Intermediate Similarity	NPC471192
0.7349	Intermediate Similarity	NPC477173
0.7327	Intermediate Similarity	NPC248041
0.7327	Intermediate Similarity	NPC213468
0.7327	Intermediate Similarity	NPC126709
0.7321	Intermediate Similarity	NPC304203
0.7315	Intermediate Similarity	NPC470488
0.7308	Intermediate Similarity	NPC117244
0.7308	Intermediate Similarity	NPC473763
0.7306	Intermediate Similarity	NPC6865
0.7306	Intermediate Similarity	NPC153980
0.7306	Intermediate Similarity	NPC471194
0.7306	Intermediate Similarity	NPC471193
0.7281	Intermediate Similarity	NPC71238
0.7277	Intermediate Similarity	NPC145885
0.7277	Intermediate Similarity	NPC284775
0.7277	Intermediate Similarity	NPC470497
0.7277	Intermediate Similarity	NPC68354
0.7277	Intermediate Similarity	NPC14113
0.7277	Intermediate Similarity	NPC84827
0.7277	Intermediate Similarity	NPC252338
0.7273	Intermediate Similarity	NPC47190
0.7268	Intermediate Similarity	NPC477003
0.726	Intermediate Similarity	NPC72956
0.7257	Intermediate Similarity	NPC474196
0.7241	Intermediate Similarity	NPC248462
0.7241	Intermediate Similarity	NPC283219
0.7238	Intermediate Similarity	NPC326422
0.7232	Intermediate Similarity	NPC474195
0.723	Intermediate Similarity	NPC268744
0.723	Intermediate Similarity	NPC475914
0.723	Intermediate Similarity	NPC201266
0.723	Intermediate Similarity	NPC474318
0.723	Intermediate Similarity	NPC153123
0.723	Intermediate Similarity	NPC220797
0.7229	Intermediate Similarity	NPC325976
0.7228	Intermediate Similarity	NPC267885
0.7217	Intermediate Similarity	NPC227582
0.7212	Intermediate Similarity	NPC175474
0.7209	Intermediate Similarity	NPC476874
0.7206	Intermediate Similarity	NPC24864
0.7196	Intermediate Similarity	NPC166209
0.7196	Intermediate Similarity	NPC269203
0.7196	Intermediate Similarity	NPC77241
0.7196	Intermediate Similarity	NPC13456
0.7194	Intermediate Similarity	NPC135141
0.7194	Intermediate Similarity	NPC92796
0.7192	Intermediate Similarity	NPC64436
0.7192	Intermediate Similarity	NPC59269
0.7184	Intermediate Similarity	NPC165495
0.7183	Intermediate Similarity	NPC131887
0.7183	Intermediate Similarity	NPC52557
0.7178	Intermediate Similarity	NPC110500
0.7178	Intermediate Similarity	NPC203468
0.7178	Intermediate Similarity	NPC37423
0.7178	Intermediate Similarity	NPC275305
0.7178	Intermediate Similarity	NPC149155
0.7177	Intermediate Similarity	NPC324091
0.7176	Intermediate Similarity	NPC477179
0.7175	Intermediate Similarity	NPC238945
0.7165	Intermediate Similarity	NPC200214
0.716	Intermediate Similarity	NPC321939
0.7157	Intermediate Similarity	NPC219336
0.7156	Intermediate Similarity	NPC474180
0.7156	Intermediate Similarity	NPC323927
0.7156	Intermediate Similarity	NPC188821
0.715	Intermediate Similarity	NPC201700
0.715	Intermediate Similarity	NPC15102
0.7143	Intermediate Similarity	NPC216643
0.7143	Intermediate Similarity	NPC254850
0.7143	Intermediate Similarity	NPC299594
0.7143	Intermediate Similarity	NPC477180
0.7143	Intermediate Similarity	NPC477178
0.7143	Intermediate Similarity	NPC469762
0.7143	Intermediate Similarity	NPC477181
0.7136	Intermediate Similarity	NPC163055
0.7136	Intermediate Similarity	NPC102755
0.713	Intermediate Similarity	NPC476073
0.713	Intermediate Similarity	NPC326363
0.7123	Intermediate Similarity	NPC157828
0.7123	Intermediate Similarity	NPC195239
0.712	Intermediate Similarity	NPC314372
0.712	Intermediate Similarity	NPC470440
0.7118	Intermediate Similarity	NPC476491
0.7115	Intermediate Similarity	NPC62749
0.7115	Intermediate Similarity	NPC235684
0.711	Intermediate Similarity	NPC470490
0.711	Intermediate Similarity	NPC477174
0.7108	Intermediate Similarity	NPC183662
0.7108	Intermediate Similarity	NPC15573
0.7108	Intermediate Similarity	NPC217372
0.7107	Intermediate Similarity	NPC276085
0.7104	Intermediate Similarity	NPC82370
0.7101	Intermediate Similarity	NPC472294
0.71	Intermediate Similarity	NPC56233
0.71	Intermediate Similarity	NPC49217
0.7097	Intermediate Similarity	NPC98715
0.7094	Intermediate Similarity	NPC469938
0.7094	Intermediate Similarity	NPC28945
0.7092	Intermediate Similarity	NPC469785
0.7089	Intermediate Similarity	NPC11445
0.7087	Intermediate Similarity	NPC191415
0.7085	Intermediate Similarity	NPC271797
0.7085	Intermediate Similarity	NPC21174
0.7074	Intermediate Similarity	NPC24370
0.7074	Intermediate Similarity	NPC319232
0.7073	Intermediate Similarity	NPC215795
0.7073	Intermediate Similarity	NPC176199
0.7067	Intermediate Similarity	NPC473310
0.7066	Intermediate Similarity	NPC314882
0.7065	Intermediate Similarity	NPC63751
0.7065	Intermediate Similarity	NPC78020
0.7064	Intermediate Similarity	NPC470489
0.7062	Intermediate Similarity	NPC53947
0.7051	Intermediate Similarity	NPC260900
0.7051	Intermediate Similarity	NPC193761
0.7045	Intermediate Similarity	NPC471950

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470732 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	191
0.1-0.2	578
0.2-0.3	1176
0.3-0.4	2067
0.4-0.5	2135
0.5-0.6	2015
0.6-0.7	893
0.7-0.8	104
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8241	Intermediate Similarity	NPD7618	Phase 3
0.8241	Intermediate Similarity	NPD7619	Phase 3
0.7895	Intermediate Similarity	NPD8493	Clinical (unspecified phase)
0.7804	Intermediate Similarity	NPD7971	Clinical (unspecified phase)
0.7804	Intermediate Similarity	NPD7970	Approved
0.7783	Intermediate Similarity	NPD7809	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD7903	Clinical (unspecified phase)
0.771	Intermediate Similarity	NPD7594	Clinical (unspecified phase)
0.7664	Intermediate Similarity	NPD8013	Clinical (unspecified phase)
0.7623	Intermediate Similarity	NPD7780	Approved
0.7623	Intermediate Similarity	NPD7781	Approved
0.7586	Intermediate Similarity	NPD3486	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD6664	Approved
0.7547	Intermediate Similarity	NPD8272	Phase 2
0.7511	Intermediate Similarity	NPD7824	Approved
0.75	Intermediate Similarity	NPD7470	Discontinued
0.7489	Intermediate Similarity	NPD7953	Approved
0.7489	Intermediate Similarity	NPD7791	Approved
0.7489	Intermediate Similarity	NPD7951	Approved
0.7489	Intermediate Similarity	NPD7952	Approved
0.7489	Intermediate Similarity	NPD7790	Approved
0.7489	Intermediate Similarity	NPD7950	Approved
0.7489	Intermediate Similarity	NPD7789	Approved
0.7476	Intermediate Similarity	NPD7621	Clinical (unspecified phase)
0.7464	Intermediate Similarity	NPD2880	Discontinued
0.7451	Intermediate Similarity	NPD7026	Phase 2
0.7451	Intermediate Similarity	NPD5820	Clinical (unspecified phase)
0.7422	Intermediate Similarity	NPD7730	Approved
0.7422	Intermediate Similarity	NPD7731	Approved
0.7415	Intermediate Similarity	NPD3961	Discontinued
0.7411	Intermediate Similarity	NPD7271	Approved
0.7395	Intermediate Similarity	NPD8322	Phase 2
0.7395	Intermediate Similarity	NPD6838	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6180	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD5728	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD5426	Phase 3
0.7376	Intermediate Similarity	NPD6595	Phase 3
0.7368	Intermediate Similarity	NPD7944	Discontinued
0.7366	Intermediate Similarity	NPD4426	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD2443	Approved
0.7361	Intermediate Similarity	NPD2442	Approved
0.7342	Intermediate Similarity	NPD5199	Approved
0.7342	Intermediate Similarity	NPD5198	Approved
0.7323	Intermediate Similarity	NPD5069	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD6269	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD6268	Phase 1
0.7277	Intermediate Similarity	NPD3505	Approved
0.7277	Intermediate Similarity	NPD3506	Approved
0.7273	Intermediate Similarity	NPD8094	Discontinued
0.7261	Intermediate Similarity	NPD8047	Clinical (unspecified phase)
0.7252	Intermediate Similarity	NPD8256	Approved
0.7252	Intermediate Similarity	NPD8258	Clinical (unspecified phase)
0.7252	Intermediate Similarity	NPD8257	Approved
0.7241	Intermediate Similarity	NPD4079	Approved
0.7241	Intermediate Similarity	NPD4076	Approved
0.7233	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD749	Clinical (unspecified phase)
0.7227	Intermediate Similarity	NPD8093	Discontinued
0.7225	Intermediate Similarity	NPD7603	Discontinued
0.7215	Intermediate Similarity	NPD7998	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD6165	Phase 2
0.7193	Intermediate Similarity	NPD6164	Phase 2
0.7192	Intermediate Similarity	NPD6203	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD482	Approved
0.7169	Intermediate Similarity	NPD2408	Discontinued
0.7149	Intermediate Similarity	NPD7711	Discontinued
0.7143	Intermediate Similarity	NPD6044	Discontinued
0.7143	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4075	Phase 2
0.7136	Intermediate Similarity	NPD2094	Phase 2
0.7136	Intermediate Similarity	NPD7825	Clinical (unspecified phase)
0.7136	Intermediate Similarity	NPD2092	Phase 2
0.7136	Intermediate Similarity	NPD2095	Phase 2
0.7122	Intermediate Similarity	NPD6277	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD6217	Discontinued
0.7109	Intermediate Similarity	NPD4922	Phase 2
0.7108	Intermediate Similarity	NPD4181	Approved
0.7101	Intermediate Similarity	NPD2091	Phase 2
0.7101	Intermediate Similarity	NPD2096	Phase 2
0.7098	Intermediate Similarity	NPD8406	Clinical (unspecified phase)
0.7098	Intermediate Similarity	NPD8000	Clinical (unspecified phase)
0.7085	Intermediate Similarity	NPD3583	Phase 2
0.7083	Intermediate Similarity	NPD5017	Discontinued
0.7083	Intermediate Similarity	NPD7817	Phase 1
0.7081	Intermediate Similarity	NPD6141	Clinical (unspecified phase)
0.708	Intermediate Similarity	NPD5884	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD6328	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD7195	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD8458	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD6454	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD6999	Discontinued
0.707	Intermediate Similarity	NPD7000	Clinical (unspecified phase)
0.7064	Intermediate Similarity	NPD6288	Clinical (unspecified phase)
0.7064	Intermediate Similarity	NPD7712	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD8110	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD750	Phase 2
0.704	Intermediate Similarity	NPD8488	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD7001	Phase 3
0.7032	Intermediate Similarity	NPD2008	Discontinued
0.7019	Intermediate Similarity	NPD7564	Discontinued
0.7018	Intermediate Similarity	NPD8072	Approved
0.701	Intermediate Similarity	NPD5065	Approved
0.701	Intermediate Similarity	NPD4128	Approved
0.7009	Intermediate Similarity	NPD6449	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2009	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD5590	Clinical (unspecified phase)
0.6996	Remote Similarity	NPD2411	Approved
0.6991	Remote Similarity	NPD6578	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD7661	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD8114	Approved
0.6986	Remote Similarity	NPD8115	Approved
0.6986	Remote Similarity	NPD8169	Discontinued
0.6985	Remote Similarity	NPD2511	Approved
0.6974	Remote Similarity	NPD2172	Phase 1
0.6972	Remote Similarity	NPD3015	Discontinued
0.6971	Remote Similarity	NPD3318	Approved
0.6971	Remote Similarity	NPD3320	Approved
0.6971	Remote Similarity	NPD3319	Phase 1
0.6968	Remote Similarity	NPD6520	Phase 3
0.6968	Remote Similarity	NPD7666	Phase 3
0.6968	Remote Similarity	NPD7665	Phase 2
0.6968	Remote Similarity	NPD6521	Phase 3
0.6959	Remote Similarity	NPD4600	Approved
0.6959	Remote Similarity	NPD4601	Approved
0.6953	Remote Similarity	NPD8316	Phase 2
0.6953	Remote Similarity	NPD8317	Phase 2
0.6951	Remote Similarity	NPD4614	Clinical (unspecified phase)
0.695	Remote Similarity	NPD6771	Discontinued
0.6948	Remote Similarity	NPD4615	Phase 2
0.6947	Remote Similarity	NPD7823	Clinical (unspecified phase)
0.6938	Remote Similarity	NPD3607	Clinical (unspecified phase)
0.6934	Remote Similarity	NPD4499	Approved
0.6931	Remote Similarity	NPD2642	Approved
0.6931	Remote Similarity	NPD2639	Approved
0.693	Remote Similarity	NPD7818	Clinical (unspecified phase)
0.693	Remote Similarity	NPD7023	Clinical (unspecified phase)
0.693	Remote Similarity	NPD6210	Phase 3
0.6927	Remote Similarity	NPD7727	Phase 2
0.6923	Remote Similarity	NPD1506	Discontinued
0.6923	Remote Similarity	NPD4374	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD7394	Phase 2
0.6916	Remote Similarity	NPD6470	Phase 3
0.6913	Remote Similarity	NPD7716	Approved
0.6913	Remote Similarity	NPD7717	Approved
0.6906	Remote Similarity	NPD4051	Discontinued
0.6903	Remote Similarity	NPD7543	Phase 2
0.69	Remote Similarity	NPD6615	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD2640	Approved
0.6897	Remote Similarity	NPD2641	Approved
0.6897	Remote Similarity	NPD2185	Clinical (unspecified phase)
0.6895	Remote Similarity	NPD8073	Approved
0.6887	Remote Similarity	NPD7175	Phase 1
0.6881	Remote Similarity	NPD5744	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD5489	Phase 1
0.6878	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD5491	Phase 3
0.6875	Remote Similarity	NPD1722	Approved
0.687	Remote Similarity	NPD8484	Phase 2
0.6864	Remote Similarity	NPD5487	Phase 1
0.6863	Remote Similarity	NPD4184	Clinical (unspecified phase)
0.686	Remote Similarity	NPD2144	Approved
0.6858	Remote Similarity	NPD8112	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD8289	Discontinued
0.6844	Remote Similarity	NPD7656	Approved
0.6844	Remote Similarity	NPD7657	Approved
0.6835	Remote Similarity	NPD6986	Phase 1
0.6835	Remote Similarity	NPD2405	Phase 3
0.6832	Remote Similarity	NPD3323	Discontinued
0.6829	Remote Similarity	NPD3610	Approved
0.6829	Remote Similarity	NPD3609	Approved
0.6822	Remote Similarity	NPD8240	Discontinued
0.6818	Remote Similarity	NPD2837	Discontinued
0.6816	Remote Similarity	NPD6459	Phase 2
0.6816	Remote Similarity	NPD2510	Approved
0.6816	Remote Similarity	NPD2509	Approved
0.6814	Remote Similarity	NPD4638	Approved
0.6814	Remote Similarity	NPD4640	Approved
0.6814	Remote Similarity	NPD4639	Approved
0.6814	Remote Similarity	NPD4779	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD5021	Discontinued
0.681	Remote Similarity	NPD5106	Approved
0.681	Remote Similarity	NPD5105	Approved
0.6804	Remote Similarity	NPD5043	Discontinued
0.6802	Remote Similarity	NPD2849	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD7958	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD7957	Phase 1
0.6802	Remote Similarity	NPD4023	Clinical (unspecified phase)
0.68	Remote Similarity	NPD4326	Phase 2
0.6797	Remote Similarity	NPD5001	Clinical (unspecified phase)
0.6794	Remote Similarity	NPD5508	Phase 1
0.6794	Remote Similarity	NPD8464	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD5809	Phase 3
0.6789	Remote Similarity	NPD4364	Phase 1
0.6789	Remote Similarity	NPD1982	Phase 1
0.6787	Remote Similarity	NPD2121	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD1600	Suspended
0.6777	Remote Similarity	NPD6178	Phase 3
0.6774	Remote Similarity	NPD6278	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD3905	Phase 3

Structure

NPC470732 OpenBabel07101718182D 33 39 0 0 1 0 0 0 0 0999 V2000 -1.2005 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6747 -0.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1170 0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 -2.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7016 -0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 -0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5863 1.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 -2.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0561 1.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 -2.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1709 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7572 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6133 1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7572 -2.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 -1.6322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4872 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 -1.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8305 -0.8439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3311 -0.3567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3567 -1.3311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9243 1.9389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8305 -2.4205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.3567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 -1.3311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 -3.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 1.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 -2.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 0.0973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 -0.5917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 15 2 0 0 0 0 10 24 1 0 0 0 0 11 21 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 6 0 0 0 18 25 1 0 0 0 0 18 27 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 19 29 2 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 20 30 2 0 0 0 0 21 15 1 6 0 0 0 22 11 1 1 0 0 0 22 27 1 0 0 0 0 22 31 1 0 0 0 0 23 12 1 1 0 0 0 23 26 1 0 0 0 0 23 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71454282
ChEMBL	CHEMBL2207539
ZINC

Physicochemical Properties

Molecular Weight:	496.07
ALogP:	-0.8202
MLogP:	2.89
XLogP:	2.574
# Rotatable Bonds:	4
Polar Surface Area:	164.57
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	6
# Heavy Atoms:	33

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