NPASS Natural Product

Natural Product: NPC99937

Natural Product ID:	NPC99937
Common Name:	Arnamial
IUPAC Name:	[(2R,4S,4aR,7aS,7bR)-3-formyl-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
Synonyms:	Arnamial
Molecular Formula:	C24H29ClO6
Standard InCHIKey:	KWJJPEZBNLGOFB-RNNQDMPLSA-N
Standard InCHI:	InChI=1S/C24H29ClO6/c1-11-18(15(27)6-16(30-5)20(11)25)22(29)31-17-9-24(4)14-8-23(2,3)7-12(14)21(28)13(10-26)19(17)24/h6,10,12,14,17,21,27-28H,7-9H2,1-5H3/t12-,14+,17-,21+,24-/m1/s1
Canonical SMILES:	O=CC1=C2[C@H](OC(=O)c3c(O)cc(c(c3C)Cl)OC)C[C@@]2([C@@H]2[C@H]([C@@H]1O)CC(C2)(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
NPO28689	Armillaria mellea	Species	Physalacriaceae	Eukaryota				PMID[19795841]
NPO32955	armillaria	Genus	Physalacriaceae	Eukaryota				PMID[21376582]

Biological Activity

Activity Type	# Activity
EC50	5
IC50	6
Others	2

Activity Type	# Activity
Cell Line	12
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1970	Cell Line	THP-1	Homo sapiens	EC50	=	2900	nM	PubChem BioAssay data set
NPT15	Cell Line	Jurkat	Homo sapiens	FC	=	4.5		21524583
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	15400	nM	25435149
NPT15	Cell Line	Jurkat	Homo sapiens	IC50	=	3900	nM	25435149
NPT111	Cell Line	K562	Homo sapiens	EC50	=	2300	nM	17844994
NPT165	Cell Line	HeLa	Homo sapiens	EC50	=	4900	nM	17844994
NPT15	Cell Line	Jurkat	Homo sapiens	IC50	=	3930	nM	19596869
NPT404	Cell Line	CCRF-CEM	Homo sapiens	IC50	=	8910	nM	19596882
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	10690	nM	19596882
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	15400	nM	19596882
NPT2103	Cell Line	MONO-MAC-6	Homo sapiens	EC50	=	3200	nM	18183025
NPT2	Others	Unspecified		EC50	=	3800	nM	18183025
NPT15	Cell Line	Jurkat	Homo sapiens	FC	=	18.1		DrugMatrix in vitro pharmacology data

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 NPC99937 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	336
0.1-0.2	1444
0.2-0.3	2671
0.3-0.4	6263
0.4-0.5	7821
0.5-0.6	4244
0.6-0.7	6857
0.7-0.8	1214
0.8-0.85	28
0.85-0.9	4
0.9-0.95	5
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9543	High Similarity	NPC221185
0.954	High Similarity	NPC470100
0.9489	High Similarity	NPC247104
0.9429	High Similarity	NPC470099
0.9333	High Similarity	NPC108744
0.9326	High Similarity	NPC48822
0.9148	High Similarity	NPC470103
0.8778	High Similarity	NPC474499
0.858	High Similarity	NPC470102
0.8571	High Similarity	NPC472032
0.8506	High Similarity	NPC470081
0.8448	Intermediate Similarity	NPC474096
0.8448	Intermediate Similarity	NPC473696
0.8436	Intermediate Similarity	NPC477568
0.8427	Intermediate Similarity	NPC474857
0.8409	Intermediate Similarity	NPC165460
0.8391	Intermediate Similarity	NPC298401
0.8324	Intermediate Similarity	NPC472404
0.8305	Intermediate Similarity	NPC474061
0.8305	Intermediate Similarity	NPC28669
0.8278	Intermediate Similarity	NPC470422
0.8249	Intermediate Similarity	NPC173352
0.8249	Intermediate Similarity	NPC58653
0.8245	Intermediate Similarity	NPC214901
0.8232	Intermediate Similarity	NPC264922
0.8222	Intermediate Similarity	NPC470560
0.8191	Intermediate Similarity	NPC220369
0.8187	Intermediate Similarity	NPC45072
0.8167	Intermediate Similarity	NPC277865
0.8167	Intermediate Similarity	NPC470562
0.8161	Intermediate Similarity	NPC280497
0.8146	Intermediate Similarity	NPC211592
0.8136	Intermediate Similarity	NPC245122
0.8118	Intermediate Similarity	NPC191606
0.8079	Intermediate Similarity	NPC472405
0.8073	Intermediate Similarity	NPC154720
0.8054	Intermediate Similarity	NPC151292
0.8012	Intermediate Similarity	NPC477569
0.8	Intermediate Similarity	NPC471801
0.7967	Intermediate Similarity	NPC470565
0.7944	Intermediate Similarity	NPC68850
0.7937	Intermediate Similarity	NPC316091
0.7937	Intermediate Similarity	NPC313386
0.7919	Intermediate Similarity	NPC477567
0.7919	Intermediate Similarity	NPC477566
0.7895	Intermediate Similarity	NPC39409
0.7889	Intermediate Similarity	NPC470563
0.7882	Intermediate Similarity	NPC51106
0.7882	Intermediate Similarity	NPC469542
0.7876	Intermediate Similarity	NPC198163
0.787	Intermediate Similarity	NPC1704
0.787	Intermediate Similarity	NPC67650
0.7869	Intermediate Similarity	NPC107283
0.7853	Intermediate Similarity	NPC471810
0.7853	Intermediate Similarity	NPC471806
0.7842	Intermediate Similarity	NPC471803
0.7842	Intermediate Similarity	NPC471812
0.7842	Intermediate Similarity	NPC471804
0.7833	Intermediate Similarity	NPC470561
0.7824	Intermediate Similarity	NPC469579
0.7824	Intermediate Similarity	NPC474385
0.7801	Intermediate Similarity	NPC471813
0.7801	Intermediate Similarity	NPC121100
0.7801	Intermediate Similarity	NPC471805
0.7784	Intermediate Similarity	NPC313541
0.7778	Intermediate Similarity	NPC472006
0.7765	Intermediate Similarity	NPC472605
0.7765	Intermediate Similarity	NPC472604
0.776	Intermediate Similarity	NPC471807
0.7754	Intermediate Similarity	NPC471802
0.7753	Intermediate Similarity	NPC4547
0.774	Intermediate Similarity	NPC472799
0.7735	Intermediate Similarity	NPC473022
0.7733	Intermediate Similarity	NPC280404
0.7733	Intermediate Similarity	NPC210425
0.7733	Intermediate Similarity	NPC86373
0.7733	Intermediate Similarity	NPC277426
0.7714	Intermediate Similarity	NPC270160
0.7714	Intermediate Similarity	NPC237440
0.7713	Intermediate Similarity	NPC306240
0.7706	Intermediate Similarity	NPC472600
0.7706	Intermediate Similarity	NPC472601
0.7705	Intermediate Similarity	NPC125465
0.7701	Intermediate Similarity	NPC108278
0.7701	Intermediate Similarity	NPC8817
0.7697	Intermediate Similarity	NPC149618
0.7697	Intermediate Similarity	NPC89625
0.7692	Intermediate Similarity	NPC193676
0.7692	Intermediate Similarity	NPC100849
0.7692	Intermediate Similarity	NPC212693
0.7692	Intermediate Similarity	NPC94248
0.7688	Intermediate Similarity	NPC473692
0.7684	Intermediate Similarity	NPC273483
0.768	Intermediate Similarity	NPC117985
0.7674	Intermediate Similarity	NPC159721
0.7674	Intermediate Similarity	NPC200207
0.7674	Intermediate Similarity	NPC471731
0.767	Intermediate Similarity	NPC179178
0.767	Intermediate Similarity	NPC150928
0.7667	Intermediate Similarity	NPC470339
0.7667	Intermediate Similarity	NPC470559
0.7661	Intermediate Similarity	NPC472603
0.7661	Intermediate Similarity	NPC158634
0.7661	Intermediate Similarity	NPC475730
0.7657	Intermediate Similarity	NPC471641
0.7657	Intermediate Similarity	NPC240253
0.7657	Intermediate Similarity	NPC471642
0.7657	Intermediate Similarity	NPC240622
0.7654	Intermediate Similarity	NPC472050
0.765	Intermediate Similarity	NPC234053
0.7647	Intermediate Similarity	NPC32360
0.7647	Intermediate Similarity	NPC88269
0.7644	Intermediate Similarity	NPC470357
0.7644	Intermediate Similarity	NPC163846
0.7644	Intermediate Similarity	NPC107625
0.7644	Intermediate Similarity	NPC225173
0.7634	Intermediate Similarity	NPC188618
0.7633	Intermediate Similarity	NPC135837
0.7633	Intermediate Similarity	NPC70380
0.763	Intermediate Similarity	NPC42540
0.763	Intermediate Similarity	NPC151607
0.7627	Intermediate Similarity	NPC200773
0.7627	Intermediate Similarity	NPC240768
0.7627	Intermediate Similarity	NPC70016
0.7627	Intermediate Similarity	NPC215921
0.7624	Intermediate Similarity	NPC472618
0.7624	Intermediate Similarity	NPC472055
0.7622	Intermediate Similarity	NPC472619
0.7616	Intermediate Similarity	NPC250755
0.7616	Intermediate Similarity	NPC471733
0.7614	Intermediate Similarity	NPC476684
0.7614	Intermediate Similarity	NPC77325
0.7614	Intermediate Similarity	NPC291049
0.7614	Intermediate Similarity	NPC4423
0.7614	Intermediate Similarity	NPC233267
0.7611	Intermediate Similarity	NPC246466
0.7611	Intermediate Similarity	NPC272196
0.7609	Intermediate Similarity	NPC472621
0.7602	Intermediate Similarity	NPC165172
0.76	Intermediate Similarity	NPC125801
0.76	Intermediate Similarity	NPC472036
0.76	Intermediate Similarity	NPC210320
0.7588	Intermediate Similarity	NPC191835
0.7588	Intermediate Similarity	NPC472602
0.7586	Intermediate Similarity	NPC134621
0.7586	Intermediate Similarity	NPC75694
0.7586	Intermediate Similarity	NPC472034
0.7584	Intermediate Similarity	NPC470340
0.7584	Intermediate Similarity	NPC167903
0.7572	Intermediate Similarity	NPC472610
0.7571	Intermediate Similarity	NPC469619
0.7571	Intermediate Similarity	NPC119929
0.7571	Intermediate Similarity	NPC469670
0.7571	Intermediate Similarity	NPC158866
0.7569	Intermediate Similarity	NPC472617
0.7568	Intermediate Similarity	NPC472622
0.7566	Intermediate Similarity	NPC28160
0.7565	Intermediate Similarity	NPC136411
0.7558	Intermediate Similarity	NPC90411
0.7558	Intermediate Similarity	NPC37530
0.7558	Intermediate Similarity	NPC53649
0.7557	Intermediate Similarity	NPC215711
0.7557	Intermediate Similarity	NPC73411
0.7557	Intermediate Similarity	NPC105415
0.7557	Intermediate Similarity	NPC37139
0.7552	Intermediate Similarity	NPC471811
0.7552	Intermediate Similarity	NPC471809
0.7544	Intermediate Similarity	NPC105456
0.7544	Intermediate Similarity	NPC139634
0.7544	Intermediate Similarity	NPC268052
0.7543	Intermediate Similarity	NPC472033
0.7543	Intermediate Similarity	NPC237208
0.7543	Intermediate Similarity	NPC473023
0.754	Intermediate Similarity	NPC472620
0.7529	Intermediate Similarity	NPC66404
0.7529	Intermediate Similarity	NPC95123
0.7528	Intermediate Similarity	NPC132990
0.7528	Intermediate Similarity	NPC473131
0.7528	Intermediate Similarity	NPC133856
0.7528	Intermediate Similarity	NPC470675
0.7528	Intermediate Similarity	NPC46882
0.7527	Intermediate Similarity	NPC313368
0.7527	Intermediate Similarity	NPC143050
0.7515	Intermediate Similarity	NPC182496
0.7515	Intermediate Similarity	NPC180905
0.7514	Intermediate Similarity	NPC190020
0.7514	Intermediate Similarity	NPC84935
0.7514	Intermediate Similarity	NPC82913
0.7514	Intermediate Similarity	NPC77679
0.7514	Intermediate Similarity	NPC96692
0.75	Intermediate Similarity	NPC471808
0.75	Intermediate Similarity	NPC16082
0.75	Intermediate Similarity	NPC470333
0.75	Intermediate Similarity	NPC137296
0.75	Intermediate Similarity	NPC195675
0.75	Intermediate Similarity	NPC245757
0.75	Intermediate Similarity	NPC82592
0.75	Intermediate Similarity	NPC99441
0.75	Intermediate Similarity	NPC14098
0.75	Intermediate Similarity	NPC471814

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC99937 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	332
0.1-0.2	1054
0.2-0.3	2001
0.3-0.4	2697
0.4-0.5	2005
0.5-0.6	777
0.6-0.7	274
0.7-0.8	21
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
0.765	Intermediate Similarity	NPD2403	Approved
0.7647	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD2532	Approved
0.7586	Intermediate Similarity	NPD2533	Approved
0.7586	Intermediate Similarity	NPD2534	Approved
0.7253	Intermediate Similarity	NPD7819	Suspended
0.7213	Intermediate Similarity	NPD8438	Clinical (unspecified phase)
0.7112	Intermediate Similarity	NPD6959	Discontinued
0.7102	Intermediate Similarity	NPD2800	Approved
0.7095	Intermediate Similarity	NPD1578	Phase 2
0.7077	Intermediate Similarity	NPD6784	Approved
0.7077	Intermediate Similarity	NPD6785	Approved
0.7074	Intermediate Similarity	NPD5711	Approved
0.7074	Intermediate Similarity	NPD5710	Approved
0.7074	Intermediate Similarity	NPD6232	Discontinued
0.7072	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7053	Intermediate Similarity	NPD7473	Discontinued
0.7052	Intermediate Similarity	NPD6651	Approved
0.7	Intermediate Similarity	NPD4363	Phase 3
0.7	Intermediate Similarity	NPD4360	Phase 2
0.6995	Remote Similarity	NPD6599	Discontinued
0.6973	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6965	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6965	Remote Similarity	NPD4361	Phase 2
0.6952	Remote Similarity	NPD7075	Discontinued
0.6935	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD1551	Phase 2
0.6919	Remote Similarity	NPD6801	Discontinued
0.6906	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6902	Remote Similarity	NPD4380	Phase 2
0.6893	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6891	Remote Similarity	NPD5844	Phase 1
0.6882	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD1510	Phase 2
0.6872	Remote Similarity	NPD6559	Discontinued
0.6872	Remote Similarity	NPD4628	Phase 3
0.6872	Remote Similarity	NPD3750	Approved
0.6868	Remote Similarity	NPD6273	Approved
0.6865	Remote Similarity	NPD7411	Suspended
0.6857	Remote Similarity	NPD1607	Approved
0.6854	Remote Similarity	NPD1549	Phase 2
0.6839	Remote Similarity	NPD1240	Approved
0.6836	Remote Similarity	NPD2935	Discontinued
0.6831	Remote Similarity	NPD920	Approved
0.6828	Remote Similarity	NPD1934	Approved
0.6809	Remote Similarity	NPD7768	Phase 2
0.6791	Remote Similarity	NPD5761	Phase 2
0.6791	Remote Similarity	NPD5760	Phase 2
0.6784	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD8434	Phase 2
0.6778	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD3749	Approved
0.6758	Remote Similarity	NPD6799	Approved
0.6754	Remote Similarity	NPD7199	Phase 2
0.6742	Remote Similarity	NPD6100	Approved
0.6742	Remote Similarity	NPD6099	Approved
0.6742	Remote Similarity	NPD2796	Approved
0.6738	Remote Similarity	NPD37	Approved
0.6736	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.672	Remote Similarity	NPD4966	Approved
0.672	Remote Similarity	NPD4967	Phase 2
0.672	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.672	Remote Similarity	NPD3882	Suspended
0.672	Remote Similarity	NPD4965	Approved
0.6703	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3817	Phase 2
0.6667	Remote Similarity	NPD3818	Discontinued
0.6649	Remote Similarity	NPD6166	Phase 2
0.6649	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD6234	Discontinued
0.6649	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD919	Approved
0.6647	Remote Similarity	NPD454	Approved
0.663	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.663	Remote Similarity	NPD1243	Approved
0.663	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD5494	Approved
0.6614	Remote Similarity	NPD2801	Approved
0.6599	Remote Similarity	NPD7074	Phase 3
0.6598	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD958	Approved
0.6592	Remote Similarity	NPD3748	Approved
0.6592	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD2379	Clinical (unspecified phase)
0.6578	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6578	Remote Similarity	NPD3226	Approved
0.6576	Remote Similarity	NPD1511	Approved
0.6569	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD7054	Approved
0.6548	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6534	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD1465	Phase 2
0.6524	Remote Similarity	NPD957	Approved
0.6517	Remote Similarity	NPD230	Phase 1
0.6515	Remote Similarity	NPD7472	Approved
0.6505	Remote Similarity	NPD1512	Approved
0.6503	Remote Similarity	NPD7003	Approved
0.65	Remote Similarity	NPD7033	Discontinued
0.65	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.65	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.65	Remote Similarity	NPD2799	Discontinued
0.6497	Remote Similarity	NPD7228	Approved
0.6495	Remote Similarity	NPD8127	Discontinued
0.6492	Remote Similarity	NPD5402	Approved
0.6486	Remote Similarity	NPD7390	Discontinued
0.6482	Remote Similarity	NPD6797	Phase 2
0.6482	Remote Similarity	NPD5953	Discontinued
0.6471	Remote Similarity	NPD5403	Approved
0.6465	Remote Similarity	NPD7286	Phase 2
0.6462	Remote Similarity	NPD7229	Phase 3
0.6461	Remote Similarity	NPD4140	Approved
0.645	Remote Similarity	NPD6765	Approved
0.645	Remote Similarity	NPD6764	Approved
0.645	Remote Similarity	NPD7251	Discontinued
0.6444	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6441	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD5762	Approved
0.6429	Remote Similarity	NPD6004	Phase 3
0.6429	Remote Similarity	NPD5763	Approved
0.6429	Remote Similarity	NPD2346	Discontinued
0.6429	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6002	Phase 3
0.6429	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6005	Phase 3
0.6418	Remote Similarity	NPD7808	Phase 3
0.6404	Remote Similarity	NPD6663	Approved
0.6402	Remote Similarity	NPD7458	Discontinued
0.64	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6393	Remote Similarity	NPD5958	Discontinued
0.6393	Remote Similarity	NPD4534	Discontinued
0.639	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD8313	Approved
0.6386	Remote Similarity	NPD8312	Approved
0.6378	Remote Similarity	NPD3887	Approved
0.6374	Remote Similarity	NPD5404	Approved
0.6374	Remote Similarity	NPD5406	Approved
0.6374	Remote Similarity	NPD5405	Approved
0.6374	Remote Similarity	NPD5408	Approved
0.6373	Remote Similarity	NPD8150	Discontinued
0.6368	Remote Similarity	NPD4972	Discontinued
0.6364	Remote Similarity	NPD5736	Approved
0.6364	Remote Similarity	NPD5401	Approved
0.6346	Remote Similarity	NPD6312	Discontinued
0.6344	Remote Similarity	NPD7236	Approved
0.6343	Remote Similarity	NPD8151	Discontinued
0.6333	Remote Similarity	NPD5124	Phase 1
0.6333	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD1184	Approved
0.633	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD1247	Approved
0.6324	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6313	Remote Similarity	NPD8032	Phase 2
0.631	Remote Similarity	NPD7041	Phase 2
0.631	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.629	Remote Similarity	NPD2354	Approved
0.6287	Remote Similarity	NPD7685	Pre-registration
0.6286	Remote Similarity	NPD1283	Approved
0.6279	Remote Similarity	NPD4626	Approved
0.627	Remote Similarity	NPD2654	Approved
0.6264	Remote Similarity	NPD1608	Approved
0.6264	Remote Similarity	NPD9717	Approved
0.6262	Remote Similarity	NPD7435	Discontinued
0.6257	Remote Similarity	NPD411	Approved
0.6257	Remote Similarity	NPD9545	Approved
0.6257	Remote Similarity	NPD3764	Approved
0.625	Remote Similarity	NPD1203	Approved
0.625	Remote Similarity	NPD2344	Approved
0.6243	Remote Similarity	NPD6355	Discontinued
0.6237	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6237	Remote Similarity	NPD4110	Phase 3
0.6237	Remote Similarity	NPD4288	Approved
0.6236	Remote Similarity	NPD6832	Phase 2
0.6231	Remote Similarity	NPD5822	Clinical (unspecified phase)
0.6229	Remote Similarity	NPD4749	Approved
0.6223	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6221	Remote Similarity	NPD5691	Approved
0.6212	Remote Similarity	NPD7315	Approved
0.6207	Remote Similarity	NPD7240	Approved
0.6207	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.6207	Remote Similarity	NPD422	Phase 1
0.6197	Remote Similarity	NPD6777	Approved
0.6197	Remote Similarity	NPD6779	Approved
0.6197	Remote Similarity	NPD6782	Approved
0.6197	Remote Similarity	NPD6780	Approved
0.6197	Remote Similarity	NPD6781	Approved
0.6197	Remote Similarity	NPD4914	Approved
0.6197	Remote Similarity	NPD6778	Approved
0.6197	Remote Similarity	NPD6776	Approved
0.6196	Remote Similarity	NPD2438	Suspended
0.6193	Remote Similarity	NPD1876	Approved
0.619	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6188	Remote Similarity	NPD943	Approved

Structure

NPC99937 OpenBabel07101718332D 31 34 0 0 1 0 0 0 0 0999 V2000 -1.1554 2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 -3.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2426 4.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0739 -2.4781 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 1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3461 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3801 1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6730 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5696 3.7944 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 -0.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 3.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 5 30 1 0 0 0 0 6 15 2 0 0 0 0 6 16 1 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 26 2 0 0 0 0 11 18 2 0 0 0 0 11 20 1 0 0 0 0 12 7 1 6 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 24 1 6 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 20 2 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 1 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 28 1 1 0 0 0 22 29 2 0 0 0 0 22 31 1 0 0 0 0 24 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44557095
ChEMBL	CHEMBL1078389
ZINC

Physicochemical Properties

Molecular Weight:	448.17
ALogP:	1.657
MLogP:	3.33
XLogP:	4.75
# Rotatable Bonds:	13
Polar Surface Area:	93.06
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	31

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