NPASS Natural Product

Natural Product: NPC470489

Natural Product ID:	NPC470489
Common Name:	Chetracin C
IUPAC Name:
Synonyms:	Chetracin C
Molecular Formula:	C30H28N6O8S6
Standard InCHIKey:	CZHZTVHMGFRKRJ-LTEJGUQOSA-N
Standard InCHI:	InChI=1S/C30H28N6O8S6/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-49-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-50-46-26/h3-10,17-20,31-32,37-40H,11-12H2,1-2H3/t17-,18-,19+,20+,25-,26-,27+,28?,29-,30-/m0/s1
Canonical SMILES:	OC[C@]12SSS[C@]3(N(C1=O)[C@H]1Nc4c(C1([C@@H]3O)[C@@]13c5ccccc5N[C@@H]1N1[C@@]5([C@H]3O)SSS[C@@](C1=O)(N(C5=O)C)CO)cccc4)C(=O)N2C
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
NPO5778	Oidiodendron truncatum	Species	Myxotrichaceae	Eukaryota		Antarctic		PMID[22583079]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	380	nM	24893224
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	=	700	nM	8350090
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	490	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	IC50	=	720	nM	18183025
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	580	nM	20704301

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 NPC470489 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	215
0.1-0.2	1284
0.2-0.3	7014
0.3-0.4	17172
0.4-0.5	3551
0.5-0.6	1357
0.6-0.7	244
0.7-0.8	34
0.8-0.85	1
0.85-0.9	6
0.9-0.95	11
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9362	High Similarity	NPC470488
0.9309	High Similarity	NPC477173
0.9105	High Similarity	NPC470490
0.9053	High Similarity	NPC477178
0.9053	High Similarity	NPC254850
0.9053	High Similarity	NPC477181
0.9053	High Similarity	NPC477180
0.901	High Similarity	NPC470491
0.901	High Similarity	NPC475259
0.9005	High Similarity	NPC477174
0.9	High Similarity	NPC477179
0.8918	High Similarity	NPC475359
0.8918	High Similarity	NPC191817
0.8912	High Similarity	NPC471950
0.8912	High Similarity	NPC471945
0.8866	High Similarity	NPC471951
0.8866	High Similarity	NPC471946
0.8368	Intermediate Similarity	NPC128582
0.7661	Intermediate Similarity	NPC475859
0.7661	Intermediate Similarity	NPC474877
0.7661	Intermediate Similarity	NPC475969
0.7615	Intermediate Similarity	NPC470730
0.7615	Intermediate Similarity	NPC477175
0.7615	Intermediate Similarity	NPC477176
0.7615	Intermediate Similarity	NPC470729
0.7545	Intermediate Similarity	NPC165743
0.7424	Intermediate Similarity	NPC259626
0.7421	Intermediate Similarity	NPC477177
0.7409	Intermediate Similarity	NPC242269
0.7394	Intermediate Similarity	NPC276085
0.7391	Intermediate Similarity	NPC471436
0.7374	Intermediate Similarity	NPC2933
0.7354	Intermediate Similarity	NPC63279
0.7337	Intermediate Similarity	NPC307396
0.733	Intermediate Similarity	NPC471124
0.7323	Intermediate Similarity	NPC256288
0.7321	Intermediate Similarity	NPC297642
0.7241	Intermediate Similarity	NPC276430
0.7236	Intermediate Similarity	NPC477159
0.7231	Intermediate Similarity	NPC285622
0.7214	Intermediate Similarity	NPC473615
0.7211	Intermediate Similarity	NPC471122
0.7178	Intermediate Similarity	NPC229484
0.7158	Intermediate Similarity	NPC222029
0.7143	Intermediate Similarity	NPC292675
0.7143	Intermediate Similarity	NPC284706
0.7083	Intermediate Similarity	NPC309531
0.7083	Intermediate Similarity	NPC472102
0.7072	Intermediate Similarity	NPC40455
0.7064	Intermediate Similarity	NPC470732
0.7064	Intermediate Similarity	NPC470731
0.7047	Intermediate Similarity	NPC286871
0.6995	Remote Similarity	NPC68650
0.6959	Remote Similarity	NPC176983
0.6957	Remote Similarity	NPC470301
0.6888	Remote Similarity	NPC472106
0.6875	Remote Similarity	NPC312942
0.6875	Remote Similarity	NPC327095
0.6872	Remote Similarity	NPC472120
0.6872	Remote Similarity	NPC472101
0.6847	Remote Similarity	NPC476428
0.6839	Remote Similarity	NPC29285
0.6825	Remote Similarity	NPC90967
0.6816	Remote Similarity	NPC476441
0.6814	Remote Similarity	NPC19170
0.6784	Remote Similarity	NPC472118
0.6754	Remote Similarity	NPC318086
0.6742	Remote Similarity	NPC471663
0.6728	Remote Similarity	NPC225400
0.6725	Remote Similarity	NPC297862
0.6719	Remote Similarity	NPC66936
0.6716	Remote Similarity	NPC166169
0.6702	Remote Similarity	NPC109787
0.6701	Remote Similarity	NPC472117
0.6699	Remote Similarity	NPC22689
0.6699	Remote Similarity	NPC105055
0.6698	Remote Similarity	NPC472539
0.6698	Remote Similarity	NPC470787
0.6698	Remote Similarity	NPC472540
0.6697	Remote Similarity	NPC472538
0.6697	Remote Similarity	NPC471155
0.6697	Remote Similarity	NPC470786
0.6696	Remote Similarity	NPC476817
0.6683	Remote Similarity	NPC279527
0.6683	Remote Similarity	NPC214960
0.6682	Remote Similarity	NPC329833
0.6667	Remote Similarity	NPC162440
0.6667	Remote Similarity	NPC472541
0.6667	Remote Similarity	NPC270241
0.6667	Remote Similarity	NPC472542
0.6649	Remote Similarity	NPC471123
0.6637	Remote Similarity	NPC272174
0.6634	Remote Similarity	NPC251212
0.6634	Remote Similarity	NPC476425
0.6634	Remote Similarity	NPC214626
0.6634	Remote Similarity	NPC139085
0.6633	Remote Similarity	NPC113946
0.6622	Remote Similarity	NPC248601
0.6618	Remote Similarity	NPC476326
0.6618	Remote Similarity	NPC260075
0.6605	Remote Similarity	NPC106118
0.6601	Remote Similarity	NPC470548
0.66	Remote Similarity	NPC472114
0.66	Remote Similarity	NPC472115
0.6589	Remote Similarity	NPC471199
0.6585	Remote Similarity	NPC475094
0.6574	Remote Similarity	NPC475489
0.6573	Remote Similarity	NPC34717
0.6548	Remote Similarity	NPC469898
0.654	Remote Similarity	NPC473298
0.6535	Remote Similarity	NPC474896
0.6524	Remote Similarity	NPC181928
0.652	Remote Similarity	NPC219397
0.6518	Remote Similarity	NPC473006
0.6516	Remote Similarity	NPC285192
0.6507	Remote Similarity	NPC253987
0.6507	Remote Similarity	NPC31097
0.6505	Remote Similarity	NPC99043
0.6505	Remote Similarity	NPC218594
0.6504	Remote Similarity	NPC471197
0.6502	Remote Similarity	NPC14812
0.6495	Remote Similarity	NPC473329
0.6489	Remote Similarity	NPC469560
0.6486	Remote Similarity	NPC107077
0.6486	Remote Similarity	NPC477160
0.6486	Remote Similarity	NPC223791
0.6476	Remote Similarity	NPC471198
0.6471	Remote Similarity	NPC177261
0.6459	Remote Similarity	NPC302235
0.6439	Remote Similarity	NPC475097
0.6432	Remote Similarity	NPC36495
0.6429	Remote Similarity	NPC52262
0.6422	Remote Similarity	NPC355
0.6419	Remote Similarity	NPC221687
0.6409	Remote Similarity	NPC295548
0.6408	Remote Similarity	NPC129624
0.6408	Remote Similarity	NPC469900
0.6404	Remote Similarity	NPC473000
0.64	Remote Similarity	NPC315368
0.639	Remote Similarity	NPC473743
0.6381	Remote Similarity	NPC97584
0.6381	Remote Similarity	NPC245741
0.6379	Remote Similarity	NPC122886
0.6378	Remote Similarity	NPC475763
0.6368	Remote Similarity	NPC85651
0.6368	Remote Similarity	NPC472121
0.6345	Remote Similarity	NPC478028
0.6343	Remote Similarity	NPC230313
0.6343	Remote Similarity	NPC243626
0.634	Remote Similarity	NPC264589
0.6339	Remote Similarity	NPC162860
0.6333	Remote Similarity	NPC159963
0.6318	Remote Similarity	NPC143457
0.6318	Remote Similarity	NPC471512
0.6313	Remote Similarity	NPC473375
0.6313	Remote Similarity	NPC97100
0.6313	Remote Similarity	NPC478076
0.6304	Remote Similarity	NPC475609
0.63	Remote Similarity	NPC61013
0.6292	Remote Similarity	NPC478029
0.6291	Remote Similarity	NPC14994
0.6287	Remote Similarity	NPC282339
0.6287	Remote Similarity	NPC99632
0.6284	Remote Similarity	NPC302548
0.6284	Remote Similarity	NPC475559
0.628	Remote Similarity	NPC13367
0.6279	Remote Similarity	NPC25401
0.6273	Remote Similarity	NPC138830
0.6269	Remote Similarity	NPC193410
0.6269	Remote Similarity	NPC473003
0.6269	Remote Similarity	NPC469901
0.6268	Remote Similarity	NPC6974
0.6256	Remote Similarity	NPC328270
0.6256	Remote Similarity	NPC313757
0.625	Remote Similarity	NPC264482
0.625	Remote Similarity	NPC54420
0.625	Remote Similarity	NPC203202
0.6244	Remote Similarity	NPC282092
0.624	Remote Similarity	NPC44357
0.624	Remote Similarity	NPC24661
0.6238	Remote Similarity	NPC286994
0.6238	Remote Similarity	NPC225319
0.6238	Remote Similarity	NPC474058
0.6238	Remote Similarity	NPC248117
0.6237	Remote Similarity	NPC472103
0.6233	Remote Similarity	NPC473569
0.6224	Remote Similarity	NPC301501
0.622	Remote Similarity	NPC186669
0.6219	Remote Similarity	NPC469428
0.6217	Remote Similarity	NPC15384
0.6217	Remote Similarity	NPC244425
0.6216	Remote Similarity	NPC145754
0.6216	Remote Similarity	NPC155143
0.6215	Remote Similarity	NPC285841
0.6214	Remote Similarity	NPC275134
0.6214	Remote Similarity	NPC265592
0.6202	Remote Similarity	NPC329338
0.6202	Remote Similarity	NPC469726
0.6199	Remote Similarity	NPC67904
0.6198	Remote Similarity	NPC315051

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470489 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	148
0.1-0.2	519
0.2-0.3	868
0.3-0.4	2101
0.4-0.5	3994
0.5-0.6	1489
0.6-0.7	41
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7241	Intermediate Similarity	NPD8240	Discontinued
0.6528	Remote Similarity	NPD5942	Approved
0.6528	Remote Similarity	NPD5941	Approved
0.6526	Remote Similarity	NPD5024	Approved
0.6508	Remote Similarity	NPD3625	Discontinued
0.6507	Remote Similarity	NPD6557	Phase 2
0.648	Remote Similarity	NPD4120	Approved
0.648	Remote Similarity	NPD4121	Phase 3
0.6473	Remote Similarity	NPD6879	Phase 2
0.6473	Remote Similarity	NPD6878	Phase 2
0.6465	Remote Similarity	NPD8630	Approved
0.6447	Remote Similarity	NPD5742	Approved
0.6447	Remote Similarity	NPD5743	Approved
0.6447	Remote Similarity	NPD5741	Approved
0.6432	Remote Similarity	NPD7599	Phase 2
0.6408	Remote Similarity	NPD8022	Clinical (unspecified phase)
0.6368	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD5775	Approved
0.6346	Remote Similarity	NPD5774	Approved
0.6341	Remote Similarity	NPD5727	Clinical (unspecified phase)
0.63	Remote Similarity	NPD5715	Clinical (unspecified phase)
0.6238	Remote Similarity	NPD7600	Phase 2
0.6211	Remote Similarity	NPD7595	Discontinued
0.6193	Remote Similarity	NPD4432	Discontinued
0.6193	Remote Similarity	NPD4682	Phase 2
0.6178	Remote Similarity	NPD8322	Phase 2
0.6089	Remote Similarity	NPD8115	Approved
0.6089	Remote Similarity	NPD8114	Approved
0.6068	Remote Similarity	NPD4976	Discontinued
0.6067	Remote Similarity	NPD7824	Approved
0.6061	Remote Similarity	NPD7971	Clinical (unspecified phase)
0.6061	Remote Similarity	NPD7970	Approved
0.6054	Remote Similarity	NPD6805	Discontinued
0.6043	Remote Similarity	NPD7594	Clinical (unspecified phase)
0.6042	Remote Similarity	NPD6102	Clinical (unspecified phase)
0.6041	Remote Similarity	NPD7785	Clinical (unspecified phase)
0.6026	Remote Similarity	NPD7809	Clinical (unspecified phase)
0.6019	Remote Similarity	NPD3790	Phase 2
0.601	Remote Similarity	NPD7105	Phase 1
0.601	Remote Similarity	NPD7890	Discontinued
0.6009	Remote Similarity	NPD3989	Phase 3
0.6	Remote Similarity	NPD5997	Discontinued
0.5992	Remote Similarity	NPD7790	Approved
0.5992	Remote Similarity	NPD7952	Approved
0.5992	Remote Similarity	NPD7951	Approved
0.5992	Remote Similarity	NPD7791	Approved
0.5992	Remote Similarity	NPD7953	Approved
0.5992	Remote Similarity	NPD7950	Approved
0.5992	Remote Similarity	NPD7789	Approved
0.5983	Remote Similarity	NPD7730	Approved
0.5983	Remote Similarity	NPD7731	Approved
0.5982	Remote Similarity	NPD5077	Approved
0.5982	Remote Similarity	NPD5076	Approved
0.5982	Remote Similarity	NPD4601	Approved
0.5982	Remote Similarity	NPD4600	Approved
0.5981	Remote Similarity	NPD3990	Phase 3
0.5973	Remote Similarity	NPD4602	Approved
0.5966	Remote Similarity	NPD7271	Approved
0.5956	Remote Similarity	NPD7817	Phase 1
0.5956	Remote Similarity	NPD6238	Discontinued
0.5931	Remote Similarity	NPD1663	Discontinued
0.5931	Remote Similarity	NPD6395	Phase 2
0.5931	Remote Similarity	NPD6396	Clinical (unspecified phase)
0.593	Remote Similarity	NPD3509	Approved
0.593	Remote Similarity	NPD3510	Approved
0.5928	Remote Similarity	NPD6358	Phase 2
0.592	Remote Similarity	NPD5748	Phase 2
0.5917	Remote Similarity	NPD6483	Approved
0.5917	Remote Similarity	NPD6484	Approved
0.5915	Remote Similarity	NPD7587	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD5042	Phase 1
0.5909	Remote Similarity	NPD5918	Discontinued
0.5907	Remote Similarity	NPD7149	Clinical (unspecified phase)
0.5903	Remote Similarity	NPD7205	Discontinued
0.5902	Remote Similarity	NPD7735	Clinical (unspecified phase)
0.59	Remote Similarity	NPD2426	Clinical (unspecified phase)
0.5896	Remote Similarity	NPD6316	Clinical (unspecified phase)
0.5895	Remote Similarity	NPD8493	Clinical (unspecified phase)
0.5893	Remote Similarity	NPD5856	Discontinued
0.5885	Remote Similarity	NPD7903	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD3479	Discontinued
0.5882	Remote Similarity	NPD7569	Approved
0.5882	Remote Similarity	NPD7570	Approved
0.5877	Remote Similarity	NPD8272	Phase 2
0.5874	Remote Similarity	NPD4514	Approved
0.5869	Remote Similarity	NPD4091	Approved
0.5862	Remote Similarity	NPD8401	Approved
0.5862	Remote Similarity	NPD8400	Approved
0.5862	Remote Similarity	NPD8402	Approved
0.5859	Remote Similarity	NPD5264	Approved
0.5859	Remote Similarity	NPD5265	Approved
0.5859	Remote Similarity	NPD6301	Phase 2
0.5855	Remote Similarity	NPD4153	Approved
0.5854	Remote Similarity	NPD7118	Clinical (unspecified phase)
0.5854	Remote Similarity	NPD6855	Clinical (unspecified phase)
0.5849	Remote Similarity	NPD7593	Clinical (unspecified phase)
0.5846	Remote Similarity	NPD4126	Approved
0.5846	Remote Similarity	NPD6294	Approved
0.5846	Remote Similarity	NPD6295	Approved
0.5842	Remote Similarity	NPD3040	Approved
0.5841	Remote Similarity	NPD4092	Approved
0.5841	Remote Similarity	NPD3991	Approved
0.5841	Remote Similarity	NPD3996	Approved
0.5841	Remote Similarity	NPD3995	Approved
0.5841	Remote Similarity	NPD3994	Approved
0.5841	Remote Similarity	NPD3992	Approved
0.5841	Remote Similarity	NPD3993	Approved
0.5833	Remote Similarity	NPD5581	Approved
0.5829	Remote Similarity	NPD7968	Clinical (unspecified phase)
0.5826	Remote Similarity	NPD7780	Approved
0.5826	Remote Similarity	NPD7781	Approved
0.5815	Remote Similarity	NPD7727	Phase 2
0.5814	Remote Similarity	NPD3997	Approved
0.5814	Remote Similarity	NPD3999	Approved
0.5814	Remote Similarity	NPD3998	Approved
0.5812	Remote Similarity	NPD5263	Approved
0.5795	Remote Similarity	NPD6073	Approved
0.5787	Remote Similarity	NPD7014	Clinical (unspecified phase)
0.5785	Remote Similarity	NPD6164	Phase 2
0.5785	Remote Similarity	NPD6165	Phase 2
0.5783	Remote Similarity	NPD6260	Discontinued
0.5779	Remote Similarity	NPD3508	Approved
0.5778	Remote Similarity	NPD3828	Approved
0.5775	Remote Similarity	NPD4775	Clinical (unspecified phase)
0.5773	Remote Similarity	NPD5182	Approved
0.5773	Remote Similarity	NPD5184	Approved
0.5773	Remote Similarity	NPD5296	Approved
0.5773	Remote Similarity	NPD7683	Discontinued
0.5773	Remote Similarity	NPD5185	Approved
0.5771	Remote Similarity	NPD6609	Clinical (unspecified phase)
0.5767	Remote Similarity	NPD5600	Discontinued
0.5767	Remote Similarity	NPD3449	Discontinued
0.5765	Remote Similarity	NPD5318	Discontinued
0.5763	Remote Similarity	NPD7543	Phase 2
0.5759	Remote Similarity	NPD4175	Approved
0.5759	Remote Similarity	NPD7944	Discontinued
0.5759	Remote Similarity	NPD4177	Approved
0.5758	Remote Similarity	NPD6518	Discontinued
0.5756	Remote Similarity	NPD5639	Clinical (unspecified phase)
0.5748	Remote Similarity	NPD3522	Approved
0.5746	Remote Similarity	NPD7973	Discontinued
0.5745	Remote Similarity	NPD3073	Approved
0.5745	Remote Similarity	NPD3072	Approved
0.5745	Remote Similarity	NPD3071	Approved
0.5745	Remote Similarity	NPD7557	Clinical (unspecified phase)
0.5744	Remote Similarity	NPD8289	Discontinued
0.574	Remote Similarity	NPD6200	Clinical (unspecified phase)
0.574	Remote Similarity	NPD6665	Discontinued
0.5733	Remote Similarity	NPD7666	Phase 3
0.5733	Remote Similarity	NPD7665	Phase 2
0.5729	Remote Similarity	NPD4676	Approved
0.5728	Remote Similarity	NPD5633	Discontinued
0.5728	Remote Similarity	NPD3824	Phase 1
0.5727	Remote Similarity	NPD7621	Clinical (unspecified phase)
0.5726	Remote Similarity	NPD7716	Approved
0.5726	Remote Similarity	NPD7717	Approved
0.5726	Remote Similarity	NPD8013	Clinical (unspecified phase)
0.5726	Remote Similarity	NPD6173	Approved
0.5726	Remote Similarity	NPD7470	Discontinued
0.5721	Remote Similarity	NPD7617	Discontinued
0.5721	Remote Similarity	NPD7295	Approved
0.5721	Remote Similarity	NPD4393	Approved
0.5721	Remote Similarity	NPD4499	Approved
0.5721	Remote Similarity	NPD33	Approved
0.572	Remote Similarity	NPD7432	Phase 2
0.5714	Remote Similarity	NPD4782	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD7552	Discontinued
0.5714	Remote Similarity	NPD8172	Phase 2
0.5714	Remote Similarity	NPD4329	Approved
0.5714	Remote Similarity	NPD5725	Approved
0.5714	Remote Similarity	NPD3227	Phase 2
0.5714	Remote Similarity	NPD7001	Phase 3
0.5714	Remote Similarity	NPD8173	Phase 2
0.5714	Remote Similarity	NPD4330	Approved
0.5708	Remote Similarity	NPD2037	Approved
0.5707	Remote Similarity	NPD4151	Approved
0.5701	Remote Similarity	NPD6141	Clinical (unspecified phase)
0.5701	Remote Similarity	NPD6891	Phase 2
0.57	Remote Similarity	NPD2820	Phase 3
0.5696	Remote Similarity	NPD6596	Phase 2
0.5695	Remote Similarity	NPD2327	Clinical (unspecified phase)
0.5695	Remote Similarity	NPD6659	Phase 2
0.5694	Remote Similarity	NPD3792	Approved
0.5694	Remote Similarity	NPD4317	Approved
0.5691	Remote Similarity	NPD4761	Approved
0.5691	Remote Similarity	NPD4762	Approved
0.5691	Remote Similarity	NPD4706	Clinical (unspecified phase)
0.569	Remote Similarity	NPD6838	Clinical (unspecified phase)
0.5684	Remote Similarity	NPD6792	Phase 3
0.5683	Remote Similarity	NPD5194	Approved
0.5683	Remote Similarity	NPD5197	Approved
0.5683	Remote Similarity	NPD5196	Approved
0.5682	Remote Similarity	NPD6021	Clinical (unspecified phase)
0.5678	Remote Similarity	NPD2093	Discontinued
0.5678	Remote Similarity	NPD4152	Approved
0.5676	Remote Similarity	NPD2638	Clinical (unspecified phase)
0.5676	Remote Similarity	NPD7855	Clinical (unspecified phase)
0.5676	Remote Similarity	NPD7444	Clinical (unspecified phase)
0.5676	Remote Similarity	NPD6965	Clinical (unspecified phase)
0.5674	Remote Similarity	NPD7662	Clinical (unspecified phase)

Structure

NPC470489 OpenBabel07101718232D 50 59 0 0 1 0 0 0 0 0999 V2000 6.9924 2.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 -0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0108 -2.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 -2.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 -3.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 -1.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0108 -2.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 -2.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 -2.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1643 -1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6121 1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 -1.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8209 -1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 -2.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 -0.0122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1674 -1.8473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8114 -0.7164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9345 -0.6660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7462 0.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2385 1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 -1.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7462 1.4408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1708 0.3804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9457 -0.8074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9801 -1.5353 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2385 0.5703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3804 -1.1708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1655 -1.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 -0.3541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 1.8760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6449 -0.3496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 0.1350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 -0.4408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1227 2.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 0.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 0.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 -2.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5001 0.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 1.0649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4847 1.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 -1.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2192 2.0087 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5066 0.4327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0101 1.3107 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 -0.6642 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4466 1.9508 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 33 1 0 0 0 0 2 34 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 27 1 6 0 0 0 17 29 1 0 0 0 0 17 39 1 0 0 0 0 18 28 1 1 0 0 0 18 30 1 0 0 0 0 18 40 1 0 0 0 0 19 27 1 1 0 0 0 19 31 1 0 0 0 0 19 35 1 0 0 0 0 20 28 1 6 0 0 0 20 32 1 0 0 0 0 20 36 1 0 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 21 41 2 0 0 0 0 22 26 1 0 0 0 0 22 36 1 0 0 0 0 22 42 2 0 0 0 0 23 33 1 0 0 0 0 23 43 2 0 0 0 0 24 34 1 0 0 0 0 24 44 2 0 0 0 0 25 11 1 6 0 0 0 25 33 1 0 0 0 0 25 45 1 0 0 0 0 26 12 1 1 0 0 0 26 34 1 0 0 0 0 26 46 1 0 0 0 0 27 13 1 1 0 0 0 27 28 1 0 0 0 0 29 23 1 6 0 0 0 29 35 1 0 0 0 0 29 47 1 0 0 0 0 30 24 1 6 0 0 0 30 36 1 0 0 0 0 30 48 1 0 0 0 0 45 49 1 0 0 0 0 46 50 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	70686218
ChEMBL	CHEMBL2047369
ZINC

Physicochemical Properties

Molecular Weight:	792.03
ALogP:	-0.4238
MLogP:	2.56
XLogP:	-4.186
# Rotatable Bonds:	9
Polar Surface Area:	338.02
# H-Bond Aceptor:	14
# H-Bond Donor:	6
# Rings:	8
# Heavy Atoms:	50

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