NPASS Natural Product

Natural Product: NPC69843

Natural Product ID:	NPC69843
Common Name:	Tunicyclin D
IUPAC Name:
Synonyms:	Tunicyclin D
Molecular Formula:	C44H60N12O9
Standard InCHIKey:	RXDUUZAJNVJIAD-LIDFJZNPSA-N
Standard InCHI:	InChI=1S/C44H60N12O9/c1-5-24(4)37-44(65)56-15-9-13-33(56)43(64)55-14-8-12-32(55)41(62)51-29(16-25-19-47-28-11-7-6-10-27(25)28)39(60)50-30(17-26-20-46-22-49-26)38(59)48-21-35(58)53-36(23(2)3)42(63)52-31(18-34(45)57)40(61)54-37/h6-7,10-11,19-20,22-24,29-33,36-37,47H,5,8-9,12-18,21H2,1-4H3,(H2,45,57)(H,46,49)(H,48,59)(H,50,60)(H,51,62)(H,52,63)(H,53,58)(H,54,61)/t24-,29-,30-,31-,32-,33-,36-,37-/m0/s1
Canonical SMILES:	CC[C@@H]([C@@H]1N=C(O)[C@H](CC(=N)O)N=C(O)[C@@H](N=C(O)CN=C(O)[C@@H](N=C([C@@H](N=C([C@H]2N(C(=O)[C@H]3N(C1=O)CCC3)CCC2)O)Cc1c[nH]c2c1cccc2)O)Cc1[nH]cnc1)C(C)C)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
NPO10271	Psammosilene tunicoides	Species	Caryophyllaceae	Eukaryota	Root			PMID[21070025]

Biological Activity

Activity Type	# Activity
Others	5

Activity Type	# Activity
Organism	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20	Organism	Candida albicans	Candida albicans	MIC80	=	4	ug/ml	21070025
NPT20	Organism	Candida albicans	Candida albicans	MIC80	=	16	ug/ml	21070025
NPT186	Organism	Candida tropicalis	Candida tropicalis	MIC80	=	0.25	ug/ml	21070025
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	MIC80	=	1	ug/ml	21070025
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC80	=	1	ug/ml	21070025

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 NPC69843 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	393
0.1-0.2	3037
0.2-0.3	18189
0.3-0.4	5318
0.4-0.5	1325
0.5-0.6	1633
0.6-0.7	799
0.7-0.8	174
0.8-0.85	19
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8621	High Similarity	NPC171317
0.8545	High Similarity	NPC238945
0.8483	Intermediate Similarity	NPC320968
0.8476	Intermediate Similarity	NPC223791
0.8476	Intermediate Similarity	NPC107077
0.8462	Intermediate Similarity	NPC473376
0.8396	Intermediate Similarity	NPC54981
0.8294	Intermediate Similarity	NPC54420
0.8255	Intermediate Similarity	NPC71238
0.8227	Intermediate Similarity	NPC213629
0.8216	Intermediate Similarity	NPC162860
0.819	Intermediate Similarity	NPC155143
0.8173	Intermediate Similarity	NPC473640
0.8148	Intermediate Similarity	NPC282247
0.8148	Intermediate Similarity	NPC54744
0.8145	Intermediate Similarity	NPC64216
0.8143	Intermediate Similarity	NPC475506
0.8134	Intermediate Similarity	NPC100321
0.8072	Intermediate Similarity	NPC477633
0.8048	Intermediate Similarity	NPC293917
0.8018	Intermediate Similarity	NPC75634
0.7951	Intermediate Similarity	NPC94752
0.7919	Intermediate Similarity	NPC477714
0.7895	Intermediate Similarity	NPC89987
0.787	Intermediate Similarity	NPC478028
0.7854	Intermediate Similarity	NPC171393
0.7854	Intermediate Similarity	NPC295452
0.7802	Intermediate Similarity	NPC478029
0.7798	Intermediate Similarity	NPC478158
0.7793	Intermediate Similarity	NPC477715
0.7773	Intermediate Similarity	NPC75726
0.7773	Intermediate Similarity	NPC110602
0.7773	Intermediate Similarity	NPC31385
0.7749	Intermediate Similarity	NPC325976
0.774	Intermediate Similarity	NPC17059
0.7696	Intermediate Similarity	NPC474877
0.7696	Intermediate Similarity	NPC475969
0.7696	Intermediate Similarity	NPC475859
0.7686	Intermediate Similarity	NPC156003
0.7679	Intermediate Similarity	NPC281049
0.7669	Intermediate Similarity	NPC477109
0.7669	Intermediate Similarity	NPC477108
0.7669	Intermediate Similarity	NPC477107
0.7662	Intermediate Similarity	NPC328924
0.7652	Intermediate Similarity	NPC477176
0.7652	Intermediate Similarity	NPC470729
0.7652	Intermediate Similarity	NPC470730
0.7652	Intermediate Similarity	NPC477175
0.7642	Intermediate Similarity	NPC323244
0.7635	Intermediate Similarity	NPC314603
0.7629	Intermediate Similarity	NPC63279
0.7627	Intermediate Similarity	NPC17487
0.7627	Intermediate Similarity	NPC201831
0.7623	Intermediate Similarity	NPC478157
0.7619	Intermediate Similarity	NPC477177
0.761	Intermediate Similarity	NPC477634
0.76	Intermediate Similarity	NPC475736
0.7597	Intermediate Similarity	NPC297642
0.7596	Intermediate Similarity	NPC228835
0.7586	Intermediate Similarity	NPC165743
0.7576	Intermediate Similarity	NPC326363
0.7536	Intermediate Similarity	NPC16659
0.7536	Intermediate Similarity	NPC321708
0.7534	Intermediate Similarity	NPC471193
0.7534	Intermediate Similarity	NPC153980
0.7534	Intermediate Similarity	NPC6865
0.7534	Intermediate Similarity	NPC471194
0.7511	Intermediate Similarity	NPC470731
0.7511	Intermediate Similarity	NPC470732
0.7489	Intermediate Similarity	NPC72956
0.7488	Intermediate Similarity	NPC265710
0.7478	Intermediate Similarity	NPC267811
0.7467	Intermediate Similarity	NPC155444
0.744	Intermediate Similarity	NPC473380
0.744	Intermediate Similarity	NPC240088
0.7438	Intermediate Similarity	NPC160105
0.7432	Intermediate Similarity	NPC116555
0.743	Intermediate Similarity	NPC263117
0.743	Intermediate Similarity	NPC242872
0.743	Intermediate Similarity	NPC125181
0.7424	Intermediate Similarity	NPC474896
0.7418	Intermediate Similarity	NPC314882
0.7414	Intermediate Similarity	NPC476491
0.7404	Intermediate Similarity	NPC248041
0.7404	Intermediate Similarity	NPC283219
0.7404	Intermediate Similarity	NPC11126
0.7404	Intermediate Similarity	NPC126709
0.7391	Intermediate Similarity	NPC31097
0.7383	Intermediate Similarity	NPC473763
0.7383	Intermediate Similarity	NPC117244
0.7382	Intermediate Similarity	NPC56109
0.7382	Intermediate Similarity	NPC191382
0.738	Intermediate Similarity	NPC272174
0.738	Intermediate Similarity	NPC474195
0.7368	Intermediate Similarity	NPC74619
0.7368	Intermediate Similarity	NPC91179
0.7364	Intermediate Similarity	NPC476874
0.7357	Intermediate Similarity	NPC471192
0.7356	Intermediate Similarity	NPC145885
0.7356	Intermediate Similarity	NPC14113
0.7356	Intermediate Similarity	NPC84827
0.7348	Intermediate Similarity	NPC473317
0.7346	Intermediate Similarity	NPC165495
0.7328	Intermediate Similarity	NPC19170
0.7328	Intermediate Similarity	NPC474196
0.7328	Intermediate Similarity	NPC63109
0.7311	Intermediate Similarity	NPC28945
0.7311	Intermediate Similarity	NPC15102
0.7308	Intermediate Similarity	NPC267885
0.7306	Intermediate Similarity	NPC153400
0.7302	Intermediate Similarity	NPC210123
0.7298	Intermediate Similarity	NPC478006
0.7295	Intermediate Similarity	NPC477630
0.7295	Intermediate Similarity	NPC477635
0.7293	Intermediate Similarity	NPC473310
0.7288	Intermediate Similarity	NPC63031
0.7277	Intermediate Similarity	NPC235684
0.7273	Intermediate Similarity	NPC59269
0.726	Intermediate Similarity	NPC203468
0.726	Intermediate Similarity	NPC149155
0.726	Intermediate Similarity	NPC110500
0.726	Intermediate Similarity	NPC474389
0.7253	Intermediate Similarity	NPC125597
0.7241	Intermediate Similarity	NPC327095
0.7241	Intermediate Similarity	NPC312942
0.7234	Intermediate Similarity	NPC297862
0.7227	Intermediate Similarity	NPC321939
0.721	Intermediate Similarity	NPC40455
0.7207	Intermediate Similarity	NPC193761
0.7196	Intermediate Similarity	NPC62749
0.7195	Intermediate Similarity	NPC470497
0.7194	Intermediate Similarity	NPC315467
0.7185	Intermediate Similarity	NPC220852
0.7184	Intermediate Similarity	NPC66642
0.7184	Intermediate Similarity	NPC474561
0.7184	Intermediate Similarity	NPC49954
0.7177	Intermediate Similarity	NPC469938
0.7156	Intermediate Similarity	NPC473362
0.7156	Intermediate Similarity	NPC166492
0.7154	Intermediate Similarity	NPC314056
0.715	Intermediate Similarity	NPC99939
0.715	Intermediate Similarity	NPC307396
0.715	Intermediate Similarity	NPC308931
0.7149	Intermediate Similarity	NPC24370
0.7149	Intermediate Similarity	NPC319232
0.7149	Intermediate Similarity	NPC475338
0.7149	Intermediate Similarity	NPC909
0.7143	Intermediate Similarity	NPC243716
0.7137	Intermediate Similarity	NPC476817
0.713	Intermediate Similarity	NPC476073
0.7118	Intermediate Similarity	NPC229348
0.7105	Intermediate Similarity	NPC82370
0.7104	Intermediate Similarity	NPC131887
0.7104	Intermediate Similarity	NPC470499
0.7104	Intermediate Similarity	NPC265576
0.7101	Intermediate Similarity	NPC470323
0.71	Intermediate Similarity	NPC477114
0.7098	Intermediate Similarity	NPC478010
0.7098	Intermediate Similarity	NPC478009
0.7095	Intermediate Similarity	NPC285343
0.7089	Intermediate Similarity	NPC233936
0.708	Intermediate Similarity	NPC323927
0.7071	Intermediate Similarity	NPC267078
0.7071	Intermediate Similarity	NPC935
0.707	Intermediate Similarity	NPC478013
0.7067	Intermediate Similarity	NPC63751
0.7067	Intermediate Similarity	NPC78020
0.7059	Intermediate Similarity	NPC227582
0.7059	Intermediate Similarity	NPC262898
0.7056	Intermediate Similarity	NPC14812
0.7051	Intermediate Similarity	NPC471506
0.7049	Intermediate Similarity	NPC39092
0.7048	Intermediate Similarity	NPC314957
0.7046	Intermediate Similarity	NPC475258
0.7044	Intermediate Similarity	NPC212376
0.7044	Intermediate Similarity	NPC75540
0.7044	Intermediate Similarity	NPC211572
0.7044	Intermediate Similarity	NPC80597
0.7044	Intermediate Similarity	NPC70922
0.7043	Intermediate Similarity	NPC473757
0.7042	Intermediate Similarity	NPC474357
0.704	Intermediate Similarity	NPC252338
0.7039	Intermediate Similarity	NPC470203
0.7039	Intermediate Similarity	NPC282231
0.7037	Intermediate Similarity	NPC476527
0.7032	Intermediate Similarity	NPC473342
0.7032	Intermediate Similarity	NPC477167
0.7026	Intermediate Similarity	NPC79386
0.7022	Intermediate Similarity	NPC317701
0.7021	Intermediate Similarity	NPC253987
0.7019	Intermediate Similarity	NPC49217
0.7014	Intermediate Similarity	NPC179701
0.7013	Intermediate Similarity	NPC250835
0.7	Intermediate Similarity	NPC188821
0.7	Intermediate Similarity	NPC474180
0.6995	Remote Similarity	NPC219336
0.6995	Remote Similarity	NPC469760
0.6995	Remote Similarity	NPC469763
0.6995	Remote Similarity	NPC73952
0.6995	Remote Similarity	NPC469765

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC69843 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	220
0.1-0.2	591
0.2-0.3	1290
0.3-0.4	2244
0.4-0.5	2085
0.5-0.6	1747
0.6-0.7	833
0.7-0.8	139
0.8-0.85	9
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8708	High Similarity	NPD8458	Clinical (unspecified phase)
0.8667	High Similarity	NPD8488	Clinical (unspecified phase)
0.8647	High Similarity	NPD8493	Clinical (unspecified phase)
0.8458	Intermediate Similarity	NPD8258	Clinical (unspecified phase)
0.8458	Intermediate Similarity	NPD8257	Approved
0.8458	Intermediate Similarity	NPD8256	Approved
0.8194	Intermediate Similarity	NPD7970	Approved
0.8194	Intermediate Similarity	NPD7971	Clinical (unspecified phase)
0.8093	Intermediate Similarity	NPD7809	Clinical (unspecified phase)
0.8048	Intermediate Similarity	NPD7621	Clinical (unspecified phase)
0.8009	Intermediate Similarity	NPD8317	Phase 2
0.8009	Intermediate Similarity	NPD8316	Phase 2
0.7972	Intermediate Similarity	NPD8013	Clinical (unspecified phase)
0.7953	Intermediate Similarity	NPD8322	Phase 2
0.7953	Intermediate Similarity	NPD8410	Clinical (unspecified phase)
0.7873	Intermediate Similarity	NPD8406	Clinical (unspecified phase)
0.7867	Intermediate Similarity	NPD2880	Discontinued
0.786	Intermediate Similarity	NPD8272	Phase 2
0.7797	Intermediate Similarity	NPD8292	Phase 2
0.7752	Intermediate Similarity	NPD2443	Approved
0.7752	Intermediate Similarity	NPD2442	Approved
0.7689	Intermediate Similarity	NPD8641	Approved
0.7642	Intermediate Similarity	NPD6165	Phase 2
0.7642	Intermediate Similarity	NPD6164	Phase 2
0.7598	Intermediate Similarity	NPD7711	Discontinued
0.758	Intermediate Similarity	NPD2008	Discontinued
0.7573	Intermediate Similarity	NPD8250	Phase 2
0.7565	Intermediate Similarity	NPD7731	Approved
0.7565	Intermediate Similarity	NPD7730	Approved
0.7558	Intermediate Similarity	NPD7903	Clinical (unspecified phase)
0.7557	Intermediate Similarity	NPD2408	Discontinued
0.7554	Intermediate Similarity	NPD8047	Clinical (unspecified phase)
0.7542	Intermediate Similarity	NPD8523	Approved
0.7534	Intermediate Similarity	NPD7594	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7824	Approved
0.7489	Intermediate Similarity	NPD7470	Discontinued
0.7479	Intermediate Similarity	NPD7790	Approved
0.7479	Intermediate Similarity	NPD7950	Approved
0.7479	Intermediate Similarity	NPD7951	Approved
0.7479	Intermediate Similarity	NPD7789	Approved
0.7479	Intermediate Similarity	NPD7791	Approved
0.7479	Intermediate Similarity	NPD7952	Approved
0.7479	Intermediate Similarity	NPD7953	Approved
0.7478	Intermediate Similarity	NPD7271	Approved
0.7478	Intermediate Similarity	NPD8271	Discontinued
0.7455	Intermediate Similarity	NPD2411	Approved
0.7444	Intermediate Similarity	NPD7465	Suspended
0.7442	Intermediate Similarity	NPD8113	Phase 2
0.7436	Intermediate Similarity	NPD8119	Discontinued
0.7435	Intermediate Similarity	NPD6849	Phase 2
0.7435	Intermediate Similarity	NPD6850	Phase 2
0.7429	Intermediate Similarity	NPD8484	Phase 2
0.7422	Intermediate Similarity	NPD7557	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD8525	Approved
0.7407	Intermediate Similarity	NPD7818	Clinical (unspecified phase)
0.7406	Intermediate Similarity	NPD2009	Clinical (unspecified phase)
0.7387	Intermediate Similarity	NPD6328	Clinical (unspecified phase)
0.7382	Intermediate Similarity	NPD7780	Approved
0.7382	Intermediate Similarity	NPD7781	Approved
0.7381	Intermediate Similarity	NPD2095	Phase 2
0.7381	Intermediate Similarity	NPD2092	Phase 2
0.7381	Intermediate Similarity	NPD2094	Phase 2
0.7371	Intermediate Similarity	NPD8110	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD6595	Phase 3
0.7368	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.7366	Intermediate Similarity	NPD4184	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD2091	Phase 2
0.7346	Intermediate Similarity	NPD2096	Phase 2
0.7333	Intermediate Similarity	NPD1895	Discontinued
0.7324	Intermediate Similarity	NPD3002	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD8524	Approved
0.7321	Intermediate Similarity	NPD1600	Suspended
0.7318	Intermediate Similarity	NPD8629	Discontinued
0.7299	Intermediate Similarity	NPD5728	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD8075	Discontinued
0.7289	Intermediate Similarity	NPD8261	Discontinued
0.7289	Intermediate Similarity	NPD7998	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD8464	Clinical (unspecified phase)
0.7281	Intermediate Similarity	NPD7619	Phase 3
0.7281	Intermediate Similarity	NPD7618	Phase 3
0.726	Intermediate Similarity	NPD482	Approved
0.7257	Intermediate Similarity	NPD7415	Suspended
0.7244	Intermediate Similarity	NPD6545	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD5001	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.7227	Intermediate Similarity	NPD6970	Phase 2
0.7227	Intermediate Similarity	NPD7502	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD749	Clinical (unspecified phase)
0.722	Intermediate Similarity	NPD5426	Phase 3
0.7215	Intermediate Similarity	NPD6664	Approved
0.7207	Intermediate Similarity	NPD6268	Phase 1
0.7207	Intermediate Similarity	NPD3497	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD6269	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD7944	Discontinued
0.7189	Intermediate Similarity	NPD4615	Phase 2
0.7175	Intermediate Similarity	NPD8072	Approved
0.7174	Intermediate Similarity	NPD2812	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD2813	Phase 3
0.7172	Intermediate Similarity	NPD8375	Approved
0.7169	Intermediate Similarity	NPD7023	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD5017	Discontinued
0.7162	Intermediate Similarity	NPD8112	Clinical (unspecified phase)
0.7156	Intermediate Similarity	NPD1506	Discontinued
0.7156	Intermediate Similarity	NPD6838	Clinical (unspecified phase)
0.7155	Intermediate Similarity	NPD5884	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6470	Phase 3
0.713	Intermediate Similarity	NPD8073	Approved
0.7129	Intermediate Similarity	NPD750	Phase 2
0.7124	Intermediate Similarity	NPD4612	Discontinued
0.7124	Intermediate Similarity	NPD6520	Phase 3
0.7124	Intermediate Similarity	NPD6521	Phase 3
0.7124	Intermediate Similarity	NPD4414	Discontinued
0.7118	Intermediate Similarity	NPD8094	Discontinued
0.7116	Intermediate Similarity	NPD2793	Discontinued
0.7114	Intermediate Similarity	NPD8371	Clinical (unspecified phase)
0.7112	Intermediate Similarity	NPD5198	Approved
0.7112	Intermediate Similarity	NPD5199	Approved
0.7109	Intermediate Similarity	NPD1272	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD1043	Phase 3
0.7089	Intermediate Similarity	NPD4649	Clinical (unspecified phase)
0.7085	Intermediate Similarity	NPD7817	Phase 1
0.7083	Intermediate Similarity	NPD8431	Approved
0.7076	Intermediate Similarity	NPD7603	Discontinued
0.7075	Intermediate Similarity	NPD8386	Phase 2
0.7074	Intermediate Similarity	NPD8093	Discontinued
0.7067	Intermediate Similarity	NPD7712	Clinical (unspecified phase)
0.7064	Intermediate Similarity	NPD7202	Clinical (unspecified phase)
0.7061	Intermediate Similarity	NPD7825	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD3830	Phase 1
0.7054	Intermediate Similarity	NPD2879	Approved
0.7054	Intermediate Similarity	NPD2881	Approved
0.7048	Intermediate Similarity	NPD7981	Discontinued
0.7035	Intermediate Similarity	NPD6403	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD7958	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD7957	Phase 1
0.7032	Intermediate Similarity	NPD3431	Approved
0.7032	Intermediate Similarity	NPD3430	Approved
0.7032	Intermediate Similarity	NPD2127	Suspended
0.7028	Intermediate Similarity	NPD6203	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD1982	Phase 1
0.7009	Intermediate Similarity	NPD1707	Approved
0.7009	Intermediate Similarity	NPD6210	Phase 3
0.7009	Intermediate Similarity	NPD1708	Approved
0.7005	Intermediate Similarity	NPD3961	Discontinued
0.7005	Intermediate Similarity	NPD3486	Clinical (unspecified phase)
0.7004	Intermediate Similarity	NPD7834	Approved
0.7	Intermediate Similarity	NPD7656	Approved
0.7	Intermediate Similarity	NPD3105	Discontinued
0.7	Intermediate Similarity	NPD460	Discontinued
0.7	Intermediate Similarity	NPD7657	Approved
0.7	Intermediate Similarity	NPD3485	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD3341	Clinical (unspecified phase)
0.6991	Remote Similarity	NPD8098	Approved
0.6991	Remote Similarity	NPD8169	Discontinued
0.6987	Remote Similarity	NPD3013	Phase 3
0.6987	Remote Similarity	NPD3014	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD1332	Clinical (unspecified phase)
0.6967	Remote Similarity	NPD966	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD4555	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD3378	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD1249	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD6469	Phase 3
0.6951	Remote Similarity	NPD6468	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD7459	Phase 2
0.6946	Remote Similarity	NPD7887	Approved
0.6946	Remote Similarity	NPD7888	Approved
0.6943	Remote Similarity	NPD7704	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD3968	Approved
0.6937	Remote Similarity	NPD2960	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD5887	Clinical (unspecified phase)
0.693	Remote Similarity	NPD3905	Phase 3
0.693	Remote Similarity	NPD7445	Phase 1
0.692	Remote Similarity	NPD6752	Phase 1
0.692	Remote Similarity	NPD6753	Phase 1
0.6919	Remote Similarity	NPD3347	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD5072	Discontinued
0.6911	Remote Similarity	NPD7860	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD3914	Clinical (unspecified phase)
0.691	Remote Similarity	NPD3353	Approved
0.6909	Remote Similarity	NPD8240	Discontinued
0.6908	Remote Similarity	NPD4558	Phase 2
0.6905	Remote Similarity	NPD8442	Discontinued
0.69	Remote Similarity	NPD7666	Phase 3
0.69	Remote Similarity	NPD7665	Phase 2
0.6898	Remote Similarity	NPD8421	Discontinued
0.6897	Remote Similarity	NPD4341	Clinical (unspecified phase)
0.6895	Remote Similarity	NPD8291	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD537	Phase 2
0.6894	Remote Similarity	NPD534	Phase 2
0.6887	Remote Similarity	NPD1037	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD4023	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD6271	Approved
0.6885	Remote Similarity	NPD7689	Approved
0.6884	Remote Similarity	NPD5962	Phase 2
0.6884	Remote Similarity	NPD5508	Phase 1
0.6883	Remote Similarity	NPD3915	Approved
0.6883	Remote Similarity	NPD4863	Approved
0.6881	Remote Similarity	NPD3913	Clinical (unspecified phase)
0.6881	Remote Similarity	NPD706	Phase 1
0.688	Remote Similarity	NPD5643	Phase 2

Structure

CID69843 OpenBabel06191715402D 65 70 0 0 1 0 0 0 0 0999 V2000 -4.0837 -0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 -7.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 -8.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 0.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 -0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4964 -3.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8302 -4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5131 -2.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1807 -4.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0183 1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1398 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2552 -2.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2983 -6.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 -4.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5800 -4.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 -7.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4627 -9.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 -7.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 -0.5983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8640 -3.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 -7.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8637 -3.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1975 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 -3.0391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5050 -5.8710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3320 -4.0391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7979 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9659 0.2588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9322 -3.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -6.5781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5731 -1.2071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7979 -6.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 -4.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 -3.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 -5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 -2.4524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 -8.9316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4041 -5.2271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -7.0781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 -8.1596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 -5.0050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 -2.0731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 -5.0050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.0781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 -2.0731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -0.0000 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 -4.9236 -3.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 -8.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4066 -7.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2552 -4.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 -2.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2983 -0.5983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 -6.4798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 1.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 0.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 27 2 0 0 0 0 11 28 2 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 34 1 0 0 0 0 19 25 2 0 0 0 0 19 47 1 0 0 0 0 20 26 2 0 0 0 0 20 46 1 0 0 0 0 21 35 1 0 0 0 0 21 48 1 0 0 0 0 22 46 2 0 0 0 0 22 49 1 0 0 0 0 24 4 1 6 0 0 0 25 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 28 47 1 0 0 0 0 29 16 1 1 0 0 0 29 39 1 0 0 0 0 29 51 1 0 0 0 0 30 17 1 1 0 0 0 30 38 1 0 0 0 0 30 50 1 0 0 0 0 31 18 1 1 0 0 0 31 40 1 0 0 0 0 31 52 1 0 0 0 0 32 12 1 1 0 0 0 32 41 1 0 0 0 0 32 55 1 0 0 0 0 33 13 1 1 0 0 0 33 43 1 0 0 0 0 33 56 1 0 0 0 0 34 45 2 0 0 0 0 34 57 1 0 0 0 0 35 53 2 3 0 0 0 35 58 1 0 0 0 0 36 23 1 1 0 0 0 36 42 1 0 0 0 0 36 53 1 0 0 0 0 37 24 1 1 0 0 0 37 44 1 0 0 0 0 37 54 1 0 0 0 0 38 48 2 3 0 0 0 38 59 1 0 0 0 0 39 50 2 3 0 0 0 39 60 1 0 0 0 0 40 54 2 3 0 0 0 40 61 1 0 0 0 0 41 51 2 3 0 0 0 41 62 1 0 0 0 0 42 52 2 3 0 0 0 42 63 1 0 0 0 0 43 55 1 0 0 0 0 43 64 2 0 0 0 0 44 56 1 0 0 0 0 44 65 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	50906290
ChEMBL	CHEMBL1651120
ZINC

Physicochemical Properties

Molecular Weight:	900.46
ALogP:	-4.2895
MLogP:	3.99
XLogP:	1.436
# Rotatable Bonds:	20
Polar Surface Area:	324.71
# H-Bond Aceptor:	21
# H-Bond Donor:	10
# Rings:	6
# Heavy Atoms:	65

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