NPASS Natural Product

Natural Product: NPC255168

Natural Product ID:	NPC255168
Common Name:	1,2-Dehydro-2,3-Secofriedelan-3-Oic Acid
IUPAC Name:	(2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aR)-1-ethenyl-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid
Synonyms:
Molecular Formula:	C30H50O2
Standard InCHIKey:	JIJBCKTUZZUZGI-DIEYUIMASA-N
Standard InCHI:	InChI=1S/C30H50O2/c1-10-21-27(6,20(2)24(31)32)12-11-22-28(21,7)16-18-30(9)23-19-25(3,4)13-14-26(23,5)15-17-29(22,30)8/h10,20-23H,1,11-19H2,2-9H3,(H,31,32)/t20-,21+,22-,23+,26+,27+,28-,29+,30-/m0/s1
Canonical SMILES:	C=C[C@@H]1[C@](C)(CC[C@H]2[C@@]1(C)CC[C@@]1([C@]2(C)CC[C@@]2([C@H]1CC(C)(C)CC2)C)C)[C@H](C(=O)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO4744	Garcia parviflora	Species	Euphorbiaceae	Eukaryota		PMID[20958014]
NPO4744	Garcia parviflora	Species	Euphorbiaceae	Eukaryota	branch	PMID[20958014]
NPO4744	Garcia parviflora	Species	Euphorbiaceae	Eukaryota	Leaves	PMID[20958014]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT380	Cell Line	U-251	Homo sapiens	IC50	=	36800	nM	20958014

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 NPC255168 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	81
0.1-0.2	866
0.2-0.3	4353
0.3-0.4	11905
0.4-0.5	5290
0.5-0.6	4816
0.6-0.7	2728
0.7-0.8	728
0.8-0.85	74
0.85-0.9	42
0.9-0.95	5
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9565	High Similarity	NPC36310
0.9054	High Similarity	NPC16394
0.9041	High Similarity	NPC471897
0.9041	High Similarity	NPC107039
0.9041	High Similarity	NPC471899
0.9041	High Similarity	NPC68828
0.8919	High Similarity	NPC280654
0.8919	High Similarity	NPC260385
0.8919	High Similarity	NPC110094
0.8904	High Similarity	NPC89294
0.8904	High Similarity	NPC104806
0.8816	High Similarity	NPC263272
0.8816	High Similarity	NPC274050
0.8816	High Similarity	NPC162632
0.8816	High Similarity	NPC267691
0.88	High Similarity	NPC192744
0.88	High Similarity	NPC199595
0.88	High Similarity	NPC231431
0.8767	High Similarity	NPC279666
0.8767	High Similarity	NPC192540
0.8767	High Similarity	NPC201027
0.875	High Similarity	NPC244708
0.875	High Similarity	NPC330659
0.875	High Similarity	NPC161187
0.8714	High Similarity	NPC290445
0.8714	High Similarity	NPC36616
0.8701	High Similarity	NPC251779
0.8701	High Similarity	NPC69101
0.8684	High Similarity	NPC104545
0.8684	High Similarity	NPC37038
0.8649	High Similarity	NPC246445
0.8649	High Similarity	NPC69143
0.863	High Similarity	NPC476046
0.863	High Similarity	NPC241854
0.863	High Similarity	NPC46610
0.863	High Similarity	NPC161923
0.863	High Similarity	NPC103958
0.863	High Similarity	NPC251970
0.863	High Similarity	NPC18819
0.863	High Similarity	NPC183503
0.863	High Similarity	NPC283908
0.859	High Similarity	NPC200752
0.859	High Similarity	NPC70834
0.8571	High Similarity	NPC471898
0.8571	High Similarity	NPC221647
0.8571	High Similarity	NPC142244
0.8533	High Similarity	NPC66105
0.8514	High Similarity	NPC476844
0.8493	Intermediate Similarity	NPC177826
0.8481	Intermediate Similarity	NPC96095
0.8472	Intermediate Similarity	NPC91369
0.8442	Intermediate Similarity	NPC477057
0.8378	Intermediate Similarity	NPC237591
0.8378	Intermediate Similarity	NPC3753
0.8378	Intermediate Similarity	NPC162164
0.8375	Intermediate Similarity	NPC474537
0.8356	Intermediate Similarity	NPC72343
0.8356	Intermediate Similarity	NPC160817
0.8354	Intermediate Similarity	NPC167103
0.8354	Intermediate Similarity	NPC472740
0.8289	Intermediate Similarity	NPC471035
0.8289	Intermediate Similarity	NPC212661
0.825	Intermediate Similarity	NPC156981
0.825	Intermediate Similarity	NPC477289
0.8243	Intermediate Similarity	NPC279241
0.8219	Intermediate Similarity	NPC235586
0.8205	Intermediate Similarity	NPC267517
0.8194	Intermediate Similarity	NPC469724
0.8194	Intermediate Similarity	NPC100917
0.8194	Intermediate Similarity	NPC31187
0.8194	Intermediate Similarity	NPC281203
0.8182	Intermediate Similarity	NPC179028
0.8182	Intermediate Similarity	NPC63020
0.8171	Intermediate Similarity	NPC142415
0.8171	Intermediate Similarity	NPC307426
0.8171	Intermediate Similarity	NPC293564
0.8171	Intermediate Similarity	NPC102683
0.8171	Intermediate Similarity	NPC88716
0.8171	Intermediate Similarity	NPC98442
0.8171	Intermediate Similarity	NPC130577
0.8171	Intermediate Similarity	NPC51700
0.8171	Intermediate Similarity	NPC171203
0.8171	Intermediate Similarity	NPC173089
0.8171	Intermediate Similarity	NPC158141
0.8171	Intermediate Similarity	NPC68160
0.8171	Intermediate Similarity	NPC18064
0.8171	Intermediate Similarity	NPC242468
0.8158	Intermediate Similarity	NPC309399
0.8158	Intermediate Similarity	NPC20466
0.8148	Intermediate Similarity	NPC264317
0.8148	Intermediate Similarity	NPC294438
0.8148	Intermediate Similarity	NPC201655
0.8133	Intermediate Similarity	NPC38426
0.8133	Intermediate Similarity	NPC166797
0.8101	Intermediate Similarity	NPC147066
0.8101	Intermediate Similarity	NPC3915
0.8101	Intermediate Similarity	NPC278459
0.8101	Intermediate Similarity	NPC20096
0.8101	Intermediate Similarity	NPC48673
0.8077	Intermediate Similarity	NPC158846
0.8077	Intermediate Similarity	NPC201459
0.8072	Intermediate Similarity	NPC474512
0.8072	Intermediate Similarity	NPC181225
0.8072	Intermediate Similarity	NPC182797
0.8072	Intermediate Similarity	NPC473242
0.8072	Intermediate Similarity	NPC474511
0.8072	Intermediate Similarity	NPC246708
0.8072	Intermediate Similarity	NPC17733
0.8072	Intermediate Similarity	NPC1753
0.8072	Intermediate Similarity	NPC40552
0.8072	Intermediate Similarity	NPC290690
0.8072	Intermediate Similarity	NPC474474
0.8072	Intermediate Similarity	NPC52169
0.8072	Intermediate Similarity	NPC470629
0.8052	Intermediate Similarity	NPC165711
0.8052	Intermediate Similarity	NPC472746
0.8049	Intermediate Similarity	NPC2783
0.8049	Intermediate Similarity	NPC324063
0.8049	Intermediate Similarity	NPC72638
0.8049	Intermediate Similarity	NPC187545
0.8049	Intermediate Similarity	NPC12774
0.8	Intermediate Similarity	NPC310989
0.7976	Intermediate Similarity	NPC225585
0.7976	Intermediate Similarity	NPC25906
0.7976	Intermediate Similarity	NPC270768
0.7976	Intermediate Similarity	NPC274330
0.7976	Intermediate Similarity	NPC61543
0.7976	Intermediate Similarity	NPC474700
0.7976	Intermediate Similarity	NPC474972
0.7976	Intermediate Similarity	NPC130520
0.7976	Intermediate Similarity	NPC293048
0.7976	Intermediate Similarity	NPC59263
0.7976	Intermediate Similarity	NPC64872
0.7976	Intermediate Similarity	NPC234346
0.7976	Intermediate Similarity	NPC161751
0.7976	Intermediate Similarity	NPC121798
0.7976	Intermediate Similarity	NPC470588
0.7976	Intermediate Similarity	NPC281524
0.7976	Intermediate Similarity	NPC263393
0.7976	Intermediate Similarity	NPC143232
0.7976	Intermediate Similarity	NPC290972
0.7976	Intermediate Similarity	NPC198664
0.7976	Intermediate Similarity	NPC127689
0.7976	Intermediate Similarity	NPC95246
0.7973	Intermediate Similarity	NPC108131
0.7952	Intermediate Similarity	NPC71507
0.7952	Intermediate Similarity	NPC33768
0.7952	Intermediate Similarity	NPC269360
0.7952	Intermediate Similarity	NPC264005
0.7949	Intermediate Similarity	NPC321514
0.7949	Intermediate Similarity	NPC269543
0.7949	Intermediate Similarity	NPC239098
0.7949	Intermediate Similarity	NPC321690
0.7949	Intermediate Similarity	NPC247783
0.7949	Intermediate Similarity	NPC476810
0.7927	Intermediate Similarity	NPC29447
0.7927	Intermediate Similarity	NPC469993
0.7922	Intermediate Similarity	NPC476601
0.7917	Intermediate Similarity	NPC103734
0.7917	Intermediate Similarity	NPC42060
0.7901	Intermediate Similarity	NPC477852
0.7901	Intermediate Similarity	NPC245866
0.7901	Intermediate Similarity	NPC471037
0.7901	Intermediate Similarity	NPC215893
0.7895	Intermediate Similarity	NPC301065
0.7882	Intermediate Similarity	NPC290614
0.7882	Intermediate Similarity	NPC130278
0.7882	Intermediate Similarity	NPC113989
0.7882	Intermediate Similarity	NPC172361
0.7882	Intermediate Similarity	NPC210037
0.7882	Intermediate Similarity	NPC291028
0.7882	Intermediate Similarity	NPC198818
0.7882	Intermediate Similarity	NPC273621
0.7882	Intermediate Similarity	NPC470589
0.7882	Intermediate Similarity	NPC86372
0.7882	Intermediate Similarity	NPC193750
0.7882	Intermediate Similarity	NPC477872
0.7882	Intermediate Similarity	NPC120968
0.7882	Intermediate Similarity	NPC126369
0.7882	Intermediate Similarity	NPC18872
0.7882	Intermediate Similarity	NPC474728
0.7882	Intermediate Similarity	NPC111110
0.7882	Intermediate Similarity	NPC7260
0.7882	Intermediate Similarity	NPC227467
0.7882	Intermediate Similarity	NPC46441
0.7882	Intermediate Similarity	NPC474964
0.7882	Intermediate Similarity	NPC477288
0.7882	Intermediate Similarity	NPC120840
0.7875	Intermediate Similarity	NPC201912
0.7875	Intermediate Similarity	NPC474484
0.7875	Intermediate Similarity	NPC103754
0.7875	Intermediate Similarity	NPC38350
0.7857	Intermediate Similarity	NPC16377
0.7857	Intermediate Similarity	NPC474719
0.7857	Intermediate Similarity	NPC4309
0.7857	Intermediate Similarity	NPC471900
0.7848	Intermediate Similarity	NPC477371
0.7848	Intermediate Similarity	NPC327674
0.7848	Intermediate Similarity	NPC215843
0.7821	Intermediate Similarity	NPC238227

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC255168 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	115
0.1-0.2	1569
0.2-0.3	4011
0.3-0.4	2302
0.4-0.5	649
0.5-0.6	308
0.6-0.7	170
0.7-0.8	36
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8148	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD7515	Phase 2
0.7671	Intermediate Similarity	NPD4224	Phase 2
0.7614	Intermediate Similarity	NPD7748	Approved
0.7586	Intermediate Similarity	NPD8035	Phase 2
0.7586	Intermediate Similarity	NPD8034	Phase 2
0.7558	Intermediate Similarity	NPD7285	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD6081	Approved
0.7363	Intermediate Similarity	NPD7902	Approved
0.7262	Intermediate Similarity	NPD4788	Approved
0.7241	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD6113	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD4786	Approved
0.7143	Intermediate Similarity	NPD4223	Phase 3
0.7143	Intermediate Similarity	NPD3667	Approved
0.7143	Intermediate Similarity	NPD4221	Approved
0.7126	Intermediate Similarity	NPD3573	Approved
0.7111	Intermediate Similarity	NPD6399	Phase 3
0.7108	Intermediate Similarity	NPD4695	Discontinued
0.7093	Intermediate Similarity	NPD5329	Approved
0.7065	Intermediate Similarity	NPD7614	Phase 1
0.7037	Intermediate Similarity	NPD6117	Approved
0.7033	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD7900	Approved
0.7013	Intermediate Similarity	NPD5361	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD5360	Phase 3
0.7011	Intermediate Similarity	NPD6098	Approved
0.7011	Intermediate Similarity	NPD4519	Discontinued
0.7011	Intermediate Similarity	NPD7521	Approved
0.7011	Intermediate Similarity	NPD4623	Approved
0.7011	Intermediate Similarity	NPD6684	Approved
0.7011	Intermediate Similarity	NPD5330	Approved
0.7011	Intermediate Similarity	NPD7334	Approved
0.7011	Intermediate Similarity	NPD6409	Approved
0.7011	Intermediate Similarity	NPD7146	Approved
0.7	Intermediate Similarity	NPD5281	Approved
0.7	Intermediate Similarity	NPD5284	Approved
0.6977	Remote Similarity	NPD3133	Approved
0.6977	Remote Similarity	NPD3665	Phase 1
0.6977	Remote Similarity	NPD3666	Approved
0.6977	Remote Similarity	NPD4197	Approved
0.6951	Remote Similarity	NPD6116	Phase 1
0.6867	Remote Similarity	NPD6118	Approved
0.6867	Remote Similarity	NPD6115	Approved
0.6867	Remote Similarity	NPD6114	Approved
0.6867	Remote Similarity	NPD3617	Approved
0.6867	Remote Similarity	NPD6697	Approved
0.6854	Remote Similarity	NPD6672	Approved
0.6854	Remote Similarity	NPD6903	Approved
0.6854	Remote Similarity	NPD5737	Approved
0.6835	Remote Similarity	NPD4244	Approved
0.6835	Remote Similarity	NPD4789	Approved
0.6835	Remote Similarity	NPD4245	Approved
0.6818	Remote Similarity	NPD4690	Approved
0.6818	Remote Similarity	NPD5690	Phase 2
0.6818	Remote Similarity	NPD4138	Approved
0.6818	Remote Similarity	NPD4688	Approved
0.6818	Remote Similarity	NPD3618	Phase 1
0.6818	Remote Similarity	NPD5205	Approved
0.6818	Remote Similarity	NPD4689	Approved
0.6818	Remote Similarity	NPD4693	Phase 3
0.6813	Remote Similarity	NPD6079	Approved
0.6809	Remote Similarity	NPD6084	Phase 2
0.6809	Remote Similarity	NPD6083	Phase 2
0.6786	Remote Similarity	NPD7645	Phase 2
0.6778	Remote Similarity	NPD6080	Approved
0.6778	Remote Similarity	NPD6904	Approved
0.6778	Remote Similarity	NPD6673	Approved
0.6778	Remote Similarity	NPD5328	Approved
0.675	Remote Similarity	NPD5777	Approved
0.675	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.675	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD3698	Phase 2
0.6709	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD3702	Approved
0.6667	Remote Similarity	NPD5208	Approved
0.663	Remote Similarity	NPD6411	Approved
0.6629	Remote Similarity	NPD5280	Approved
0.6629	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD4694	Approved
0.6623	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.662	Remote Similarity	NPD3196	Approved
0.662	Remote Similarity	NPD3194	Approved
0.662	Remote Similarity	NPD3195	Phase 2
0.662	Remote Similarity	NPD4266	Approved
0.6596	Remote Similarity	NPD5695	Phase 3
0.6593	Remote Similarity	NPD4753	Phase 2
0.6591	Remote Similarity	NPD3668	Phase 3
0.6588	Remote Similarity	NPD4195	Approved
0.6585	Remote Similarity	NPD4784	Approved
0.6585	Remote Similarity	NPD4785	Approved
0.6562	Remote Similarity	NPD7638	Approved
0.6562	Remote Similarity	NPD5696	Approved
0.6543	Remote Similarity	NPD4758	Discontinued
0.6543	Remote Similarity	NPD4243	Approved
0.6526	Remote Similarity	NPD7732	Phase 3
0.6522	Remote Similarity	NPD5207	Approved
0.65	Remote Similarity	NPD4137	Phase 3
0.6495	Remote Similarity	NPD6404	Discontinued
0.6495	Remote Similarity	NPD7639	Approved
0.6495	Remote Similarity	NPD7640	Approved
0.6479	Remote Similarity	NPD3172	Approved
0.6471	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD622	Approved
0.6452	Remote Similarity	NPD5694	Approved
0.6452	Remote Similarity	NPD6050	Approved
0.6452	Remote Similarity	NPD5693	Phase 1
0.6444	Remote Similarity	NPD5279	Phase 3
0.6437	Remote Similarity	NPD4139	Approved
0.6437	Remote Similarity	NPD4692	Approved
0.6421	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6421	Remote Similarity	NPD4629	Approved
0.6421	Remote Similarity	NPD5210	Approved
0.642	Remote Similarity	NPD4691	Approved
0.642	Remote Similarity	NPD4747	Approved
0.6413	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6413	Remote Similarity	NPD6101	Approved
0.6389	Remote Similarity	NPD615	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD4058	Approved
0.6383	Remote Similarity	NPD4202	Approved
0.6375	Remote Similarity	NPD3621	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD6899	Approved
0.6373	Remote Similarity	NPD6881	Approved
0.6354	Remote Similarity	NPD5221	Approved
0.6354	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6354	Remote Similarity	NPD5222	Approved
0.6344	Remote Similarity	NPD5692	Phase 3
0.6337	Remote Similarity	NPD6675	Approved
0.6337	Remote Similarity	NPD5739	Approved
0.6337	Remote Similarity	NPD7128	Approved
0.6337	Remote Similarity	NPD6402	Approved
0.6322	Remote Similarity	NPD7525	Registered
0.6316	Remote Similarity	NPD6001	Approved
0.631	Remote Similarity	NPD7339	Approved
0.631	Remote Similarity	NPD6942	Approved
0.631	Remote Similarity	NPD8039	Approved
0.631	Remote Similarity	NPD3703	Phase 2
0.6289	Remote Similarity	NPD5173	Approved
0.6279	Remote Similarity	NPD5364	Discontinued
0.6275	Remote Similarity	NPD5697	Approved
0.625	Remote Similarity	NPD7290	Approved
0.625	Remote Similarity	NPD6883	Approved
0.625	Remote Similarity	NPD7102	Approved
0.6235	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD7320	Approved
0.6214	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD6011	Approved
0.6197	Remote Similarity	NPD29	Approved
0.6197	Remote Similarity	NPD28	Approved
0.619	Remote Similarity	NPD5733	Approved
0.619	Remote Similarity	NPD6650	Approved
0.619	Remote Similarity	NPD6847	Approved
0.619	Remote Similarity	NPD4687	Approved
0.619	Remote Similarity	NPD6869	Approved
0.619	Remote Similarity	NPD6617	Approved
0.619	Remote Similarity	NPD8130	Phase 1
0.619	Remote Similarity	NPD6649	Approved
0.6186	Remote Similarity	NPD5349	Clinical (unspecified phase)
0.6186	Remote Similarity	NPD4697	Phase 3
0.6176	Remote Similarity	NPD634	Phase 3
0.617	Remote Similarity	NPD4096	Approved
0.6162	Remote Similarity	NPD5286	Approved
0.6162	Remote Similarity	NPD5285	Approved
0.6162	Remote Similarity	NPD4696	Approved
0.6154	Remote Similarity	NPD6373	Approved
0.6154	Remote Similarity	NPD6012	Approved
0.6154	Remote Similarity	NPD6013	Approved
0.6154	Remote Similarity	NPD6372	Approved
0.6154	Remote Similarity	NPD6014	Approved
0.6136	Remote Similarity	NPD5368	Approved
0.6132	Remote Similarity	NPD6882	Approved
0.6132	Remote Similarity	NPD8297	Approved
0.6129	Remote Similarity	NPD4518	Approved
0.6125	Remote Similarity	NPD7331	Phase 2
0.6122	Remote Similarity	NPD4755	Approved
0.6118	Remote Similarity	NPD4190	Phase 3
0.6118	Remote Similarity	NPD5275	Approved
0.6117	Remote Similarity	NPD6412	Phase 2
0.6117	Remote Similarity	NPD5701	Approved
0.6111	Remote Similarity	NPD3186	Phase 1
0.61	Remote Similarity	NPD5223	Approved
0.6092	Remote Similarity	NPD3671	Phase 1
0.6075	Remote Similarity	NPD8133	Approved
0.6067	Remote Similarity	NPD5369	Approved
0.6067	Remote Similarity	NPD8028	Phase 2
0.6067	Remote Similarity	NPD857	Phase 3
0.6058	Remote Similarity	NPD6686	Approved
0.6055	Remote Similarity	NPD7115	Discovery
0.6042	Remote Similarity	NPD5778	Approved
0.6042	Remote Similarity	NPD5133	Approved
0.6042	Remote Similarity	NPD5779	Approved
0.604	Remote Similarity	NPD5091	Approved
0.604	Remote Similarity	NPD5224	Approved
0.604	Remote Similarity	NPD5225	Approved
0.604	Remote Similarity	NPD5226	Approved
0.604	Remote Similarity	NPD4633	Approved
0.604	Remote Similarity	NPD5211	Phase 2
0.6038	Remote Similarity	NPD6401	Clinical (unspecified phase)

Structure

CID255168 OpenBabel06191716062D 32 35 0 0 1 0 0 0 0 0999 V2000 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 3.4641 0.0000 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 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9641 -0.1340 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 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 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 5.9641 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 8 29 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 2 1 6 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 21 27 1 1 0 0 0 21 28 1 0 0 0 0 22 28 1 1 0 0 0 22 29 1 0 0 0 0 23 26 1 6 0 0 0 23 30 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 26 5 1 1 0 0 0 27 6 1 1 0 0 0 28 7 1 1 0 0 0 29 30 1 1 0 0 0 30 9 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	50900145
ChEMBL	CHEMBL1641905
ZINC

Physicochemical Properties

Molecular Weight:	442.38
ALogP:	3.788
MLogP:	4.54
XLogP:	13.203
# Rotatable Bonds:	12
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	32

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