NPASS Natural Product

Natural Product: NPC18890

Natural Product ID:	NPC18890
Common Name:	Circumdatin K
IUPAC Name:	9-hydroxy-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
Synonyms:
Molecular Formula:	C16H11N3O3
Standard InCHIKey:	KYEPZJDETIRBHT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H11N3O3/c20-12-7-3-5-10-14(12)18-13-8-17-15(21)9-4-1-2-6-11(9)19(13)16(10)22/h1-7,20H,8H2,(H,17,21)
Canonical SMILES:	OC1=NCc2n(c3c1cccc3)c(=O)c1c(n2)c(O)ccc1
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
NPO32643	aspergillus westerdijkiae dffscs013	Species	Aspergillaceae	Eukaryota				PMID[23701598]

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
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	23398362
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	10000	nM	11975520
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10000	nM	12880308
NPT111	Cell Line	K562	Homo sapiens	IC50	>	10000	nM	PubChem BioAssay data set

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 NPC18890 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	317
0.1-0.2	2195
0.2-0.3	9547
0.3-0.4	3393
0.4-0.5	11855
0.5-0.6	3093
0.6-0.7	438
0.7-0.8	47
0.8-0.85	1
0.85-0.9	2
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9882	High Similarity	NPC92803
0.8862	High Similarity	NPC88970
0.8757	High Similarity	NPC471130
0.8032	Intermediate Similarity	NPC198401
0.7946	Intermediate Similarity	NPC150308
0.7657	Intermediate Similarity	NPC471132
0.765	Intermediate Similarity	NPC475594
0.7609	Intermediate Similarity	NPC475607
0.7568	Intermediate Similarity	NPC474081
0.7539	Intermediate Similarity	NPC471196
0.7539	Intermediate Similarity	NPC471195
0.7527	Intermediate Similarity	NPC475761
0.7527	Intermediate Similarity	NPC474041
0.7487	Intermediate Similarity	NPC316282
0.7486	Intermediate Similarity	NPC144691
0.7447	Intermediate Similarity	NPC270301
0.7358	Intermediate Similarity	NPC257851
0.7344	Intermediate Similarity	NPC473815
0.7327	Intermediate Similarity	NPC16249
0.7302	Intermediate Similarity	NPC475685
0.7278	Intermediate Similarity	NPC84317
0.7264	Intermediate Similarity	NPC295548
0.7259	Intermediate Similarity	NPC472540
0.7259	Intermediate Similarity	NPC470787
0.7259	Intermediate Similarity	NPC472539
0.7253	Intermediate Similarity	NPC27904
0.7253	Intermediate Similarity	NPC93653
0.7251	Intermediate Similarity	NPC220851
0.7241	Intermediate Similarity	NPC471155
0.7235	Intermediate Similarity	NPC300299
0.7222	Intermediate Similarity	NPC472542
0.7222	Intermediate Similarity	NPC472541
0.7206	Intermediate Similarity	NPC270241
0.7198	Intermediate Similarity	NPC154478
0.7192	Intermediate Similarity	NPC225400
0.7158	Intermediate Similarity	NPC474815
0.7157	Intermediate Similarity	NPC472538
0.7157	Intermediate Similarity	NPC470786
0.712	Intermediate Similarity	NPC191863
0.712	Intermediate Similarity	NPC289776
0.712	Intermediate Similarity	NPC133470
0.7069	Intermediate Similarity	NPC207554
0.7059	Intermediate Similarity	NPC163829
0.7052	Intermediate Similarity	NPC43218
0.7047	Intermediate Similarity	NPC314659
0.7037	Intermediate Similarity	NPC157931
0.7024	Intermediate Similarity	NPC158551
0.7022	Intermediate Similarity	NPC324445
0.7011	Intermediate Similarity	NPC83214
0.7005	Intermediate Similarity	NPC144381
0.7	Intermediate Similarity	NPC241392
0.6995	Remote Similarity	NPC197335
0.6989	Remote Similarity	NPC204867
0.6989	Remote Similarity	NPC189116
0.6983	Remote Similarity	NPC315829
0.6963	Remote Similarity	NPC8467
0.6963	Remote Similarity	NPC471743
0.6932	Remote Similarity	NPC2823
0.6895	Remote Similarity	NPC112336
0.6895	Remote Similarity	NPC474814
0.6881	Remote Similarity	NPC90229
0.6879	Remote Similarity	NPC184437
0.6878	Remote Similarity	NPC172222
0.686	Remote Similarity	NPC207428
0.6853	Remote Similarity	NPC87391
0.6851	Remote Similarity	NPC237649
0.6851	Remote Similarity	NPC300596
0.6849	Remote Similarity	NPC471762
0.6845	Remote Similarity	NPC199737
0.6832	Remote Similarity	NPC170333
0.6823	Remote Similarity	NPC470548
0.6822	Remote Similarity	NPC248601
0.6816	Remote Similarity	NPC230403
0.6806	Remote Similarity	NPC355
0.6793	Remote Similarity	NPC295021
0.6769	Remote Similarity	NPC39822
0.6761	Remote Similarity	NPC122553
0.6755	Remote Similarity	NPC475983
0.6737	Remote Similarity	NPC182131
0.673	Remote Similarity	NPC309845
0.6716	Remote Similarity	NPC471199
0.6712	Remote Similarity	NPC477112
0.6703	Remote Similarity	NPC254798
0.6699	Remote Similarity	NPC471191
0.6698	Remote Similarity	NPC15384
0.6698	Remote Similarity	NPC244425
0.6697	Remote Similarity	NPC66777
0.6684	Remote Similarity	NPC299582
0.6684	Remote Similarity	NPC166169
0.6667	Remote Similarity	NPC477549
0.6667	Remote Similarity	NPC471944
0.6667	Remote Similarity	NPC203635
0.6667	Remote Similarity	NPC270918
0.6667	Remote Similarity	NPC471778
0.6667	Remote Similarity	NPC476231
0.6667	Remote Similarity	NPC219848
0.6651	Remote Similarity	NPC133156
0.6651	Remote Similarity	NPC62995
0.665	Remote Similarity	NPC106118
0.6649	Remote Similarity	NPC301163
0.6648	Remote Similarity	NPC146370
0.6636	Remote Similarity	NPC250448
0.6633	Remote Similarity	NPC256268
0.6632	Remote Similarity	NPC138293
0.6632	Remote Similarity	NPC113056
0.6623	Remote Similarity	NPC161801
0.662	Remote Similarity	NPC471197
0.6618	Remote Similarity	NPC276517
0.6616	Remote Similarity	NPC243058
0.6615	Remote Similarity	NPC33507
0.66	Remote Similarity	NPC262725
0.6599	Remote Similarity	NPC298320
0.6599	Remote Similarity	NPC85613
0.6599	Remote Similarity	NPC5167
0.6592	Remote Similarity	NPC47986
0.659	Remote Similarity	NPC471198
0.6588	Remote Similarity	NPC283117
0.6583	Remote Similarity	NPC471742
0.6574	Remote Similarity	NPC322064
0.657	Remote Similarity	NPC317727
0.6564	Remote Similarity	NPC303225
0.6559	Remote Similarity	NPC117032
0.6558	Remote Similarity	NPC151781
0.6558	Remote Similarity	NPC316181
0.6558	Remote Similarity	NPC74562
0.6557	Remote Similarity	NPC285192
0.6556	Remote Similarity	NPC43477
0.6556	Remote Similarity	NPC471574
0.6555	Remote Similarity	NPC211813
0.6552	Remote Similarity	NPC226662
0.6542	Remote Similarity	NPC294375
0.6535	Remote Similarity	NPC230805
0.6517	Remote Similarity	NPC90415
0.6509	Remote Similarity	NPC53344
0.6509	Remote Similarity	NPC212123
0.65	Remote Similarity	NPC204156
0.65	Remote Similarity	NPC302235
0.6497	Remote Similarity	NPC253476
0.6497	Remote Similarity	NPC9475
0.6492	Remote Similarity	NPC257763
0.6473	Remote Similarity	NPC470021
0.6471	Remote Similarity	NPC478141
0.6468	Remote Similarity	NPC469727
0.6468	Remote Similarity	NPC313327
0.6465	Remote Similarity	NPC72956
0.6456	Remote Similarity	NPC303374
0.6448	Remote Similarity	NPC136002
0.6438	Remote Similarity	NPC182853
0.6435	Remote Similarity	NPC305542
0.6435	Remote Similarity	NPC471194
0.6435	Remote Similarity	NPC153980
0.6435	Remote Similarity	NPC471193
0.6435	Remote Similarity	NPC6865
0.6432	Remote Similarity	NPC283810
0.6422	Remote Similarity	NPC5630
0.6418	Remote Similarity	NPC21429
0.6411	Remote Similarity	NPC280714
0.6404	Remote Similarity	NPC206186
0.6402	Remote Similarity	NPC330683
0.6402	Remote Similarity	NPC329567
0.64	Remote Similarity	NPC28368
0.64	Remote Similarity	NPC472163
0.6393	Remote Similarity	NPC293151
0.6393	Remote Similarity	NPC27041
0.6392	Remote Similarity	NPC127362
0.6388	Remote Similarity	NPC477516
0.638	Remote Similarity	NPC276657
0.6378	Remote Similarity	NPC259678
0.6376	Remote Similarity	NPC118228
0.6374	Remote Similarity	NPC257490
0.6368	Remote Similarity	NPC314633
0.6368	Remote Similarity	NPC470317
0.6368	Remote Similarity	NPC53144
0.6368	Remote Similarity	NPC200836
0.6364	Remote Similarity	NPC474916
0.6364	Remote Similarity	NPC41501
0.6359	Remote Similarity	NPC323798
0.6355	Remote Similarity	NPC478075
0.6355	Remote Similarity	NPC243850
0.6355	Remote Similarity	NPC194040
0.6354	Remote Similarity	NPC471316
0.6347	Remote Similarity	NPC469928
0.6347	Remote Similarity	NPC471192
0.6343	Remote Similarity	NPC476950
0.634	Remote Similarity	NPC218388
0.6332	Remote Similarity	NPC315631
0.6332	Remote Similarity	NPC14849
0.633	Remote Similarity	NPC30749
0.6329	Remote Similarity	NPC470485
0.6327	Remote Similarity	NPC314940
0.6327	Remote Similarity	NPC473764
0.6326	Remote Similarity	NPC171787
0.6319	Remote Similarity	NPC314252
0.6319	Remote Similarity	NPC472243
0.6318	Remote Similarity	NPC144114
0.6316	Remote Similarity	NPC207686
0.6313	Remote Similarity	NPC328611
0.6313	Remote Similarity	NPC218303
0.6311	Remote Similarity	NPC1820
0.631	Remote Similarity	NPC242000

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC18890 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	202
0.1-0.2	610
0.2-0.3	1068
0.3-0.4	899
0.4-0.5	3037
0.5-0.6	2861
0.6-0.7	469
0.7-0.8	15
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
0.7903	Intermediate Similarity	NPD4515	Suspended
0.7742	Intermediate Similarity	NPD5923	Phase 1
0.7475	Intermediate Similarity	NPD7071	Clinical (unspecified phase)
0.7402	Intermediate Similarity	NPD7225	Discontinued
0.7273	Intermediate Similarity	NPD7449	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD1920	Approved
0.7262	Intermediate Similarity	NPD1919	Approved
0.7222	Intermediate Similarity	NPD5515	Phase 2
0.7211	Intermediate Similarity	NPD5445	Approved
0.7166	Intermediate Similarity	NPD1165	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5042	Phase 1
0.7094	Intermediate Similarity	NPD3802	Phase 3
0.7037	Intermediate Similarity	NPD5078	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD2791	Discontinued
0.702	Intermediate Similarity	NPD5937	Approved
0.6978	Remote Similarity	NPD3229	Phase 2
0.6927	Remote Similarity	NPD6884	Clinical (unspecified phase)
0.689	Remote Similarity	NPD5860	Discontinued
0.6865	Remote Similarity	NPD7735	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD4430	Phase 2
0.6851	Remote Similarity	NPD4942	Approved
0.6829	Remote Similarity	NPD7566	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD4539	Phase 1
0.6798	Remote Similarity	NPD4423	Clinical (unspecified phase)
0.6789	Remote Similarity	NPD2821	Approved
0.6778	Remote Similarity	NPD6017	Discontinued
0.6765	Remote Similarity	NPD5856	Discontinued
0.6758	Remote Similarity	NPD4939	Clinical (unspecified phase)
0.6717	Remote Similarity	NPD6557	Phase 2
0.6715	Remote Similarity	NPD6795	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD3253	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD5603	Clinical (unspecified phase)
0.67	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.67	Remote Similarity	NPD7855	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD5594	Approved
0.6682	Remote Similarity	NPD5593	Approved
0.6667	Remote Similarity	NPD6199	Discontinued
0.6652	Remote Similarity	NPD4845	Discontinued
0.6651	Remote Similarity	NPD4997	Clinical (unspecified phase)
0.665	Remote Similarity	NPD6874	Approved
0.665	Remote Similarity	NPD5882	Clinical (unspecified phase)
0.6635	Remote Similarity	NPD4082	Approved
0.6634	Remote Similarity	NPD6161	Approved
0.6634	Remote Similarity	NPD6162	Approved
0.6634	Remote Similarity	NPD5591	Approved
0.6631	Remote Similarity	NPD2468	Approved
0.6631	Remote Similarity	NPD2469	Approved
0.6617	Remote Similarity	NPD8025	Phase 2
0.6615	Remote Similarity	NPD1544	Phase 1
0.6609	Remote Similarity	NPD3959	Phase 2
0.6609	Remote Similarity	NPD3962	Phase 2
0.6602	Remote Similarity	NPD5196	Approved
0.6602	Remote Similarity	NPD5197	Approved
0.6602	Remote Similarity	NPD5194	Approved
0.66	Remote Similarity	NPD3316	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD6654	Clinical (unspecified phase)
0.6595	Remote Similarity	NPD3277	Phase 3
0.6587	Remote Similarity	NPD5552	Discontinued
0.6584	Remote Similarity	NPD5896	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD4871	Phase 2
0.657	Remote Similarity	NPD5609	Approved
0.657	Remote Similarity	NPD5608	Approved
0.6564	Remote Similarity	NPD7662	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD6060	Clinical (unspecified phase)
0.6559	Remote Similarity	NPD3248	Phase 1
0.6548	Remote Similarity	NPD3239	Clinical (unspecified phase)
0.6546	Remote Similarity	NPD3776	Discontinued
0.6544	Remote Similarity	NPD3949	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD2672	Discontinued
0.6542	Remote Similarity	NPD6567	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD9714	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD4020	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD2361	Approved
0.653	Remote Similarity	NPD3783	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD4897	Phase 2
0.6524	Remote Similarity	NPD6480	Clinical (unspecified phase)
0.652	Remote Similarity	NPD5469	Phase 3
0.6519	Remote Similarity	NPD1189	Approved
0.6515	Remote Similarity	NPD7014	Clinical (unspecified phase)
0.651	Remote Similarity	NPD1168	Approved
0.6509	Remote Similarity	NPD7043	Discontinued
0.6507	Remote Similarity	NPD3416	Discontinued
0.65	Remote Similarity	NPD3391	Approved
0.65	Remote Similarity	NPD7546	Discontinued
0.6498	Remote Similarity	NPD8149	Discontinued
0.6495	Remote Similarity	NPD5186	Approved
0.6495	Remote Similarity	NPD5183	Approved
0.6486	Remote Similarity	NPD4888	Discontinued
0.6484	Remote Similarity	NPD1625	Approved
0.6484	Remote Similarity	NPD6301	Phase 2
0.648	Remote Similarity	NPD2359	Approved
0.6479	Remote Similarity	NPD6376	Discontinued
0.6474	Remote Similarity	NPD6737	Phase 2
0.6474	Remote Similarity	NPD6738	Phase 2
0.6471	Remote Similarity	NPD8311	Discontinued
0.6471	Remote Similarity	NPD5871	Discontinued
0.6467	Remote Similarity	NPD1524	Phase 1
0.6465	Remote Similarity	NPD5416	Discontinued
0.6457	Remote Similarity	NPD7603	Discontinued
0.6453	Remote Similarity	NPD2792	Approved
0.6452	Remote Similarity	NPD5748	Phase 2
0.6452	Remote Similarity	NPD5546	Clinical (unspecified phase)
0.6445	Remote Similarity	NPD5513	Phase 2
0.6443	Remote Similarity	NPD6379	Discontinued
0.6441	Remote Similarity	NPD2950	Approved
0.6441	Remote Similarity	NPD2949	Approved
0.6441	Remote Similarity	NPD1541	Approved
0.644	Remote Similarity	NPD5599	Discontinued
0.6439	Remote Similarity	NPD7569	Approved
0.6439	Remote Similarity	NPD7570	Approved
0.6438	Remote Similarity	NPD4429	Discontinued
0.6438	Remote Similarity	NPD7292	Approved
0.6435	Remote Similarity	NPD7178	Clinical (unspecified phase)
0.6432	Remote Similarity	NPD5143	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6607	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD3363	Clinical (unspecified phase)
0.6422	Remote Similarity	NPD7617	Discontinued
0.6414	Remote Similarity	NPD3755	Clinical (unspecified phase)
0.6414	Remote Similarity	NPD3793	Phase 3
0.6408	Remote Similarity	NPD6046	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD3631	Phase 3
0.6405	Remote Similarity	NPD4894	Discontinued
0.6404	Remote Similarity	NPD4948	Discontinued
0.6402	Remote Similarity	NPD2906	Approved
0.6402	Remote Similarity	NPD2907	Approved
0.6402	Remote Similarity	NPD6593	Clinical (unspecified phase)
0.6402	Remote Similarity	NPD3472	Approved
0.6402	Remote Similarity	NPD3684	Discontinued
0.6402	Remote Similarity	NPD4022	Approved
0.6394	Remote Similarity	NPD5195	Discontinued
0.6392	Remote Similarity	NPD5823	Approved
0.6388	Remote Similarity	NPD5151	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD5946	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD6021	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD2762	Phase 2
0.6383	Remote Similarity	NPD6707	Clinical (unspecified phase)
0.6382	Remote Similarity	NPD2827	Approved
0.6382	Remote Similarity	NPD2825	Approved
0.6382	Remote Similarity	NPD2826	Approved
0.6379	Remote Similarity	NPD1593	Approved
0.6378	Remote Similarity	NPD1913	Phase 1
0.6378	Remote Similarity	NPD3278	Clinical (unspecified phase)
0.6377	Remote Similarity	NPD4400	Approved
0.6376	Remote Similarity	NPD7559	Phase 2
0.6376	Remote Similarity	NPD4562	Clinical (unspecified phase)
0.6374	Remote Similarity	NPD9477	Approved
0.6373	Remote Similarity	NPD1898	Discontinued
0.6368	Remote Similarity	NPD951	Approved
0.6364	Remote Similarity	NPD5071	Phase 2
0.6351	Remote Similarity	NPD5506	Approved
0.6351	Remote Similarity	NPD5507	Approved
0.6351	Remote Similarity	NPD7817	Phase 1
0.635	Remote Similarity	NPD6293	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD8157	Clinical (unspecified phase)
0.6345	Remote Similarity	NPD7443	Clinical (unspecified phase)
0.6343	Remote Similarity	NPD3372	Discontinued
0.6341	Remote Similarity	NPD3439	Approved
0.6341	Remote Similarity	NPD5928	Phase 1
0.6338	Remote Similarity	NPD4456	Clinical (unspecified phase)
0.6338	Remote Similarity	NPD1294	Discontinued
0.6333	Remote Similarity	NPD6757	Phase 3
0.6332	Remote Similarity	NPD4092	Approved
0.6332	Remote Similarity	NPD6159	Phase 2
0.6332	Remote Similarity	NPD2951	Discontinued
0.633	Remote Similarity	NPD3243	Approved
0.6327	Remote Similarity	NPD1839	Phase 1
0.6327	Remote Similarity	NPD1161	Approved
0.6326	Remote Similarity	NPD7300	Phase 3
0.6326	Remote Similarity	NPD2916	Discontinued
0.6326	Remote Similarity	NPD7302	Phase 3
0.6321	Remote Similarity	NPD7316	Discontinued
0.632	Remote Similarity	NPD7660	Clinical (unspecified phase)
0.6318	Remote Similarity	NPD5637	Discontinued
0.6316	Remote Similarity	NPD7072	Phase 2
0.6316	Remote Similarity	NPD4979	Clinical (unspecified phase)
0.6313	Remote Similarity	NPD4493	Discontinued
0.6313	Remote Similarity	NPD5966	Clinical (unspecified phase)
0.6313	Remote Similarity	NPD3522	Approved
0.6313	Remote Similarity	NPD7324	Discontinued
0.6311	Remote Similarity	NPD3263	Phase 3
0.6311	Remote Similarity	NPD5849	Approved
0.6311	Remote Similarity	NPD6022	Clinical (unspecified phase)
0.631	Remote Similarity	NPD979	Approved
0.631	Remote Similarity	NPD4432	Discontinued
0.6306	Remote Similarity	NPD7858	Clinical (unspecified phase)
0.6302	Remote Similarity	NPD33	Approved
0.6302	Remote Similarity	NPD6283	Phase 2
0.6302	Remote Similarity	NPD4393	Approved
0.6301	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.6301	Remote Similarity	NPD7538	Clinical (unspecified phase)
0.63	Remote Similarity	NPD3998	Approved
0.63	Remote Similarity	NPD3997	Approved
0.63	Remote Similarity	NPD5022	Discontinued
0.63	Remote Similarity	NPD3999	Approved
0.6298	Remote Similarity	NPD4077	Clinical (unspecified phase)
0.6293	Remote Similarity	NPD4561	Discontinued
0.6288	Remote Similarity	NPD5040	Clinical (unspecified phase)
0.6287	Remote Similarity	NPD3986	Discontinued
0.6284	Remote Similarity	NPD3434	Clinical (unspecified phase)
0.6284	Remote Similarity	NPD4494	Approved

Structure

NPC18890 OpenBabel07101718202D 22 25 0 0 0 0 0 0 0 0999 V2000 -2.1422 2.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 2.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4369 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 1.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 -0.5000 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 -1.7568 -1.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 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 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71712668
ChEMBL	CHEMBL2375801
ZINC

Physicochemical Properties

Molecular Weight:	293.08
ALogP:	-1.3438
MLogP:	2.56
XLogP:	1.889
# Rotatable Bonds:	2
Polar Surface Area:	85.49
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	22

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