NPASS Natural Product

Natural Product: NPC94751

Natural Product ID:	NPC94751
Common Name:	(15S)-16-Hydroxyabieta-8,11,13-Trien-19-Oic Acid
IUPAC Name:	(1S,4aS,10aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Synonyms:
Molecular Formula:	C20H28O3
Standard InCHIKey:	GOADHRDZJUNBQS-HSGBFHSBSA-N
Standard InCHI:	InChI=1S/C20H28O3/c1-13(12-21)14-5-7-16-15(11-14)6-8-17-19(16,2)9-4-10-20(17,3)18(22)23/h5,7,11,13,17,21H,4,6,8-10,12H2,1-3H3,(H,22,23)/t13-,17-,19-,20+/m1/s1
Canonical SMILES:	OC[C@H](c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@]1(C)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	Collection Location	Collection Time	Reference
NPO14738	Illicium majus	Species	Schisandraceae	Eukaryota	Roots			PMID[24070022]

Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Cell Line	1
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3119	Organism	Human coxsackievirus B3	Human coxsackievirus B3	IC50	=	17400000	nM	16309311
NPT189	Cell Line	Vero	Chlorocebus aethiops	TC50	=	138.7	uM/ml	19124248

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 NPC94751 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	140
0.1-0.2	696
0.2-0.3	1348
0.3-0.4	3682
0.4-0.5	8913
0.5-0.6	12637
0.6-0.7	3006
0.7-0.8	389
0.8-0.85	53
0.85-0.9	15
0.9-0.95	8
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC142326
0.95	High Similarity	NPC471186
0.949	High Similarity	NPC136810
0.949	High Similarity	NPC128248
0.949	High Similarity	NPC133809
0.9192	High Similarity	NPC221825
0.91	High Similarity	NPC225079
0.9074	High Similarity	NPC212891
0.9048	High Similarity	NPC95126
0.9048	High Similarity	NPC475002
0.899	High Similarity	NPC226041
0.8962	High Similarity	NPC471188
0.8962	High Similarity	NPC471189
0.8889	High Similarity	NPC221275
0.8818	High Similarity	NPC45794
0.8762	High Similarity	NPC21929
0.875	High Similarity	NPC234337
0.875	High Similarity	NPC183339
0.875	High Similarity	NPC133389
0.8692	High Similarity	NPC265513
0.8673	High Similarity	NPC220596
0.8624	High Similarity	NPC471721
0.8596	High Similarity	NPC369
0.8596	High Similarity	NPC293831
0.8532	High Similarity	NPC93287
0.8468	Intermediate Similarity	NPC9274
0.8416	Intermediate Similarity	NPC172925
0.8393	Intermediate Similarity	NPC242764
0.8393	Intermediate Similarity	NPC105141
0.8384	Intermediate Similarity	NPC70940
0.8384	Intermediate Similarity	NPC86670
0.8384	Intermediate Similarity	NPC274455
0.8381	Intermediate Similarity	NPC19856
0.8378	Intermediate Similarity	NPC215419
0.8365	Intermediate Similarity	NPC264728
0.8364	Intermediate Similarity	NPC470253
0.8333	Intermediate Similarity	NPC202015
0.8333	Intermediate Similarity	NPC476645
0.83	Intermediate Similarity	NPC125226
0.8273	Intermediate Similarity	NPC280789
0.8252	Intermediate Similarity	NPC324602
0.8246	Intermediate Similarity	NPC254233
0.8235	Intermediate Similarity	NPC253681
0.819	Intermediate Similarity	NPC469481
0.8182	Intermediate Similarity	NPC329064
0.8173	Intermediate Similarity	NPC120393
0.8165	Intermediate Similarity	NPC475006
0.8158	Intermediate Similarity	NPC323440
0.8158	Intermediate Similarity	NPC222968
0.8158	Intermediate Similarity	NPC80605
0.8155	Intermediate Similarity	NPC469893
0.8136	Intermediate Similarity	NPC85511
0.8136	Intermediate Similarity	NPC328107
0.8131	Intermediate Similarity	NPC56168
0.812	Intermediate Similarity	NPC167323
0.812	Intermediate Similarity	NPC269923
0.8119	Intermediate Similarity	NPC86987
0.8108	Intermediate Similarity	NPC66208
0.81	Intermediate Similarity	NPC298115
0.8081	Intermediate Similarity	NPC322387
0.8077	Intermediate Similarity	NPC469891
0.8077	Intermediate Similarity	NPC469892
0.8077	Intermediate Similarity	NPC469890
0.8073	Intermediate Similarity	NPC112903
0.8073	Intermediate Similarity	NPC472979
0.8073	Intermediate Similarity	NPC27252
0.8056	Intermediate Similarity	NPC243601
0.8051	Intermediate Similarity	NPC273336
0.8051	Intermediate Similarity	NPC182333
0.8037	Intermediate Similarity	NPC329556
0.8036	Intermediate Similarity	NPC143768
0.8018	Intermediate Similarity	NPC133308
0.8017	Intermediate Similarity	NPC115797
0.8017	Intermediate Similarity	NPC42657
0.8017	Intermediate Similarity	NPC51448
0.8	Intermediate Similarity	NPC64642
0.8	Intermediate Similarity	NPC149455
0.8	Intermediate Similarity	NPC472982
0.7983	Intermediate Similarity	NPC77691
0.7982	Intermediate Similarity	NPC37914
0.7982	Intermediate Similarity	NPC185763
0.7982	Intermediate Similarity	NPC244933
0.7982	Intermediate Similarity	NPC83409
0.7982	Intermediate Similarity	NPC85560
0.7966	Intermediate Similarity	NPC162935
0.7966	Intermediate Similarity	NPC249340
0.7963	Intermediate Similarity	NPC472221
0.7963	Intermediate Similarity	NPC472222
0.7959	Intermediate Similarity	NPC267704
0.7931	Intermediate Similarity	NPC318173
0.7909	Intermediate Similarity	NPC472980
0.7899	Intermediate Similarity	NPC121168
0.7895	Intermediate Similarity	NPC186933
0.7881	Intermediate Similarity	NPC241001
0.7881	Intermediate Similarity	NPC472981
0.787	Intermediate Similarity	NPC247976
0.7857	Intermediate Similarity	NPC44830
0.7851	Intermediate Similarity	NPC100402
0.7851	Intermediate Similarity	NPC9180
0.7838	Intermediate Similarity	NPC318327
0.7833	Intermediate Similarity	NPC318067
0.7833	Intermediate Similarity	NPC473938
0.7833	Intermediate Similarity	NPC471187
0.7833	Intermediate Similarity	NPC307139
0.7807	Intermediate Similarity	NPC294458
0.7807	Intermediate Similarity	NPC196673
0.7798	Intermediate Similarity	NPC329282
0.7787	Intermediate Similarity	NPC5486
0.7769	Intermediate Similarity	NPC181334
0.775	Intermediate Similarity	NPC11250
0.7745	Intermediate Similarity	NPC9822
0.7742	Intermediate Similarity	NPC131684
0.7724	Intermediate Similarity	NPC478162
0.7724	Intermediate Similarity	NPC478165
0.7719	Intermediate Similarity	NPC242957
0.7719	Intermediate Similarity	NPC206414
0.7719	Intermediate Similarity	NPC287055
0.7719	Intermediate Similarity	NPC306977
0.7719	Intermediate Similarity	NPC469547
0.7705	Intermediate Similarity	NPC470765
0.7705	Intermediate Similarity	NPC275576
0.7686	Intermediate Similarity	NPC12881
0.7686	Intermediate Similarity	NPC140118
0.7686	Intermediate Similarity	NPC198014
0.7677	Intermediate Similarity	NPC285773
0.7667	Intermediate Similarity	NPC253627
0.7658	Intermediate Similarity	NPC100767
0.7652	Intermediate Similarity	NPC326664
0.7647	Intermediate Similarity	NPC478121
0.7642	Intermediate Similarity	NPC185208
0.7642	Intermediate Similarity	NPC473220
0.7642	Intermediate Similarity	NPC169913
0.7642	Intermediate Similarity	NPC470753
0.7642	Intermediate Similarity	NPC219573
0.7632	Intermediate Similarity	NPC186128
0.7632	Intermediate Similarity	NPC292834
0.7615	Intermediate Similarity	NPC304873
0.7607	Intermediate Similarity	NPC469843
0.7607	Intermediate Similarity	NPC158157
0.7596	Intermediate Similarity	NPC141607
0.7596	Intermediate Similarity	NPC317645
0.7596	Intermediate Similarity	NPC187725
0.7593	Intermediate Similarity	NPC7435
0.7589	Intermediate Similarity	NPC249811
0.7586	Intermediate Similarity	NPC93181
0.7583	Intermediate Similarity	NPC259703
0.7583	Intermediate Similarity	NPC32322
0.757	Intermediate Similarity	NPC239185
0.7568	Intermediate Similarity	NPC105899
0.7565	Intermediate Similarity	NPC477475
0.7565	Intermediate Similarity	NPC477476
0.7563	Intermediate Similarity	NPC204784
0.7561	Intermediate Similarity	NPC137416
0.7561	Intermediate Similarity	NPC137750
0.7561	Intermediate Similarity	NPC87985
0.7561	Intermediate Similarity	NPC470816
0.7551	Intermediate Similarity	NPC127343
0.7545	Intermediate Similarity	NPC255676
0.7544	Intermediate Similarity	NPC474057
0.754	Intermediate Similarity	NPC72915
0.7525	Intermediate Similarity	NPC294134
0.7524	Intermediate Similarity	NPC128645
0.7524	Intermediate Similarity	NPC314690
0.7523	Intermediate Similarity	NPC289117
0.7523	Intermediate Similarity	NPC476993
0.75	Intermediate Similarity	NPC318552
0.75	Intermediate Similarity	NPC190849
0.75	Intermediate Similarity	NPC190501
0.75	Intermediate Similarity	NPC288903
0.75	Intermediate Similarity	NPC472680
0.75	Intermediate Similarity	NPC470585
0.75	Intermediate Similarity	NPC49742
0.75	Intermediate Similarity	NPC270507
0.75	Intermediate Similarity	NPC26224
0.75	Intermediate Similarity	NPC472679
0.75	Intermediate Similarity	NPC134882
0.75	Intermediate Similarity	NPC171007
0.748	Intermediate Similarity	NPC295664
0.748	Intermediate Similarity	NPC476847
0.7479	Intermediate Similarity	NPC328694
0.7478	Intermediate Similarity	NPC218855
0.7477	Intermediate Similarity	NPC261947
0.7459	Intermediate Similarity	NPC176208
0.7458	Intermediate Similarity	NPC472862
0.7458	Intermediate Similarity	NPC470820
0.7458	Intermediate Similarity	NPC92
0.7458	Intermediate Similarity	NPC469663
0.744	Intermediate Similarity	NPC262936
0.744	Intermediate Similarity	NPC30491
0.7438	Intermediate Similarity	NPC476234
0.7438	Intermediate Similarity	NPC164852
0.7436	Intermediate Similarity	NPC217111
0.7431	Intermediate Similarity	NPC476042
0.7431	Intermediate Similarity	NPC217621
0.7422	Intermediate Similarity	NPC159811
0.7411	Intermediate Similarity	NPC172483
0.7411	Intermediate Similarity	NPC474307
0.7411	Intermediate Similarity	NPC134120
0.7407	Intermediate Similarity	NPC477767
0.7407	Intermediate Similarity	NPC289201

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC94751 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	151
0.1-0.2	725
0.2-0.3	1082
0.3-0.4	2610
0.4-0.5	2479
0.5-0.6	1590
0.6-0.7	432
0.7-0.8	73
0.8-0.85	17
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8586	High Similarity	NPD1088	Approved
0.8545	High Similarity	NPD5951	Approved
0.8416	Intermediate Similarity	NPD688	Clinical (unspecified phase)
0.8384	Intermediate Similarity	NPD1089	Approved
0.8384	Intermediate Similarity	NPD1090	Approved
0.8384	Intermediate Similarity	NPD1086	Approved
0.8283	Intermediate Similarity	NPD800	Approved
0.8269	Intermediate Similarity	NPD2066	Phase 3
0.8155	Intermediate Similarity	NPD1989	Approved
0.8119	Intermediate Similarity	NPD1239	Approved
0.8103	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.8081	Intermediate Similarity	NPD1087	Approved
0.8077	Intermediate Similarity	NPD1564	Approved
0.8077	Intermediate Similarity	NPD1566	Phase 3
0.8077	Intermediate Similarity	NPD1565	Approved
0.8058	Intermediate Similarity	NPD1693	Approved
0.8037	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.8037	Intermediate Similarity	NPD1929	Approved
0.8037	Intermediate Similarity	NPD1930	Approved
0.7895	Intermediate Similarity	NPD2629	Approved
0.7876	Intermediate Similarity	NPD6858	Approved
0.7876	Intermediate Similarity	NPD7094	Approved
0.7857	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.7797	Intermediate Similarity	NPD4199	Phase 3
0.7788	Intermediate Similarity	NPD5122	Clinical (unspecified phase)
0.7788	Intermediate Similarity	NPD1563	Approved
0.7745	Intermediate Similarity	NPD5347	Phase 2
0.7745	Intermediate Similarity	NPD5346	Phase 2
0.7742	Intermediate Similarity	NPD7008	Discontinued
0.7742	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD9491	Approved
0.767	Intermediate Similarity	NPD3673	Approved
0.767	Intermediate Similarity	NPD3672	Approved
0.7653	Intermediate Similarity	NPD226	Approved
0.757	Intermediate Similarity	NPD3495	Discontinued
0.7549	Intermediate Similarity	NPD4793	Discontinued
0.7547	Intermediate Similarity	NPD6049	Phase 2
0.7547	Intermediate Similarity	NPD6048	Clinical (unspecified phase)
0.7545	Intermediate Similarity	NPD5700	Clinical (unspecified phase)
0.7521	Intermediate Similarity	NPD4198	Discontinued
0.7521	Intermediate Similarity	NPD5618	Discontinued
0.75	Intermediate Similarity	NPD6010	Discontinued
0.75	Intermediate Similarity	NPD3019	Approved
0.748	Intermediate Similarity	NPD6663	Approved
0.7455	Intermediate Similarity	NPD1932	Approved
0.744	Intermediate Similarity	NPD5736	Approved
0.7395	Intermediate Similarity	NPD7610	Discontinued
0.7368	Intermediate Similarity	NPD2329	Discontinued
0.7355	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD2932	Approved
0.7347	Intermediate Similarity	NPD225	Approved
0.7347	Intermediate Similarity	NPD227	Approved
0.7344	Intermediate Similarity	NPD7714	Approved
0.7344	Intermediate Similarity	NPD7715	Approved
0.7321	Intermediate Similarity	NPD5909	Discontinued
0.7304	Intermediate Similarity	NPD3646	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD4766	Approved
0.7273	Intermediate Similarity	NPD7798	Approved
0.7273	Intermediate Similarity	NPD9490	Approved
0.7241	Intermediate Similarity	NPD3642	Approved
0.7241	Intermediate Similarity	NPD3644	Approved
0.7241	Intermediate Similarity	NPD3643	Approved
0.7232	Intermediate Similarity	NPD5765	Approved
0.7227	Intermediate Similarity	NPD3317	Approved
0.7209	Intermediate Similarity	NPD7961	Discontinued
0.72	Intermediate Similarity	NPD1283	Approved
0.7193	Intermediate Similarity	NPD6685	Approved
0.719	Intermediate Similarity	NPD7009	Phase 2
0.719	Intermediate Similarity	NPD4479	Discontinued
0.7182	Intermediate Similarity	NPD9495	Approved
0.7156	Intermediate Similarity	NPD5206	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD3026	Approved
0.7154	Intermediate Similarity	NPD3023	Approved
0.7131	Intermediate Similarity	NPD3025	Approved
0.7131	Intermediate Similarity	NPD3024	Approved
0.7107	Intermediate Similarity	NPD6065	Approved
0.7105	Intermediate Similarity	NPD5048	Discontinued
0.708	Intermediate Similarity	NPD6647	Phase 2
0.708	Intermediate Similarity	NPD5738	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD2650	Approved
0.7059	Intermediate Similarity	NPD4869	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7003	Approved
0.7059	Intermediate Similarity	NPD2652	Approved
0.7049	Intermediate Similarity	NPD3091	Approved
0.704	Intermediate Similarity	NPD3880	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD5734	Clinical (unspecified phase)
0.7016	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7009	Intermediate Similarity	NPD1752	Approved
0.7009	Intermediate Similarity	NPD1756	Approved
0.7009	Intermediate Similarity	NPD4233	Approved
0.7009	Intermediate Similarity	NPD4234	Approved
0.6992	Remote Similarity	NPD6993	Approved
0.6992	Remote Similarity	NPD6994	Approved
0.6992	Remote Similarity	NPD5981	Approved
0.699	Remote Similarity	NPD3971	Phase 1
0.6975	Remote Similarity	NPD2607	Approved
0.696	Remote Similarity	NPD1281	Approved
0.6949	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.694	Remote Similarity	NPD7305	Phase 1
0.6935	Remote Similarity	NPD5305	Approved
0.6935	Remote Similarity	NPD2345	Approved
0.6935	Remote Similarity	NPD5306	Approved
0.6935	Remote Similarity	NPD3095	Discontinued
0.6923	Remote Similarity	NPD2182	Approved
0.6911	Remote Similarity	NPD7741	Discontinued
0.6894	Remote Similarity	NPD4140	Approved
0.6885	Remote Similarity	NPD3797	Approved
0.6885	Remote Similarity	NPD4574	Approved
0.6885	Remote Similarity	NPD4576	Approved
0.6881	Remote Similarity	NPD7631	Approved
0.688	Remote Similarity	NPD3881	Discontinued
0.688	Remote Similarity	NPD4879	Approved
0.6875	Remote Similarity	NPD253	Approved
0.6875	Remote Similarity	NPD6563	Approved
0.6875	Remote Similarity	NPD6564	Approved
0.6875	Remote Similarity	NPD6565	Approved
0.687	Remote Similarity	NPD1237	Approved
0.6864	Remote Similarity	NPD1317	Discontinued
0.6855	Remote Similarity	NPD1855	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD7236	Approved
0.6825	Remote Similarity	NPD3092	Approved
0.6825	Remote Similarity	NPD4216	Approved
0.6825	Remote Similarity	NPD7437	Approved
0.6825	Remote Similarity	NPD4218	Approved
0.6825	Remote Similarity	NPD2609	Approved
0.6825	Remote Similarity	NPD4215	Approved
0.6825	Remote Similarity	NPD2608	Approved
0.6825	Remote Similarity	NPD4807	Approved
0.6825	Remote Similarity	NPD2612	Approved
0.6825	Remote Similarity	NPD3131	Approved
0.6825	Remote Similarity	NPD2610	Approved
0.6825	Remote Similarity	NPD7436	Approved
0.6825	Remote Similarity	NPD3132	Approved
0.6825	Remote Similarity	NPD2611	Approved
0.6825	Remote Similarity	NPD4806	Approved
0.6825	Remote Similarity	NPD4217	Approved
0.6822	Remote Similarity	NPD6085	Phase 2
0.6822	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD1101	Approved
0.6822	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD1066	Discontinued
0.6818	Remote Similarity	NPD8032	Phase 2
0.6814	Remote Similarity	NPD3097	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD8166	Discontinued
0.6809	Remote Similarity	NPD6273	Approved
0.68	Remote Similarity	NPD5125	Phase 3
0.68	Remote Similarity	NPD5126	Approved
0.6794	Remote Similarity	NPD6966	Discovery
0.6789	Remote Similarity	NPD7609	Phase 3
0.6777	Remote Similarity	NPD1280	Clinical (unspecified phase)
0.6777	Remote Similarity	NPD3598	Phase 3
0.6774	Remote Similarity	NPD3798	Phase 3
0.6767	Remote Similarity	NPD2979	Phase 3
0.6757	Remote Similarity	NPD4814	Discontinued
0.6752	Remote Similarity	NPD5706	Approved
0.6752	Remote Similarity	NPD5705	Approved
0.6752	Remote Similarity	NPD5704	Approved
0.675	Remote Similarity	NPD6912	Phase 3
0.6746	Remote Similarity	NPD4106	Approved
0.6746	Remote Similarity	NPD4136	Approved
0.6746	Remote Similarity	NPD4135	Approved
0.6724	Remote Similarity	NPD164	Approved
0.6723	Remote Similarity	NPD5278	Discontinued
0.672	Remote Similarity	NPD1651	Approved
0.6719	Remote Similarity	NPD182	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD7239	Suspended
0.6697	Remote Similarity	NPD9256	Approved
0.6697	Remote Similarity	NPD9258	Approved
0.6696	Remote Similarity	NPD4719	Phase 2
0.6695	Remote Similarity	NPD2342	Discontinued
0.6694	Remote Similarity	NPD7635	Approved
0.6693	Remote Similarity	NPD6287	Discontinued
0.6667	Remote Similarity	NPD1238	Approved
0.6667	Remote Similarity	NPD3719	Approved
0.6667	Remote Similarity	NPD7725	Approved
0.6667	Remote Similarity	NPD5927	Discontinued
0.6667	Remote Similarity	NPD1202	Approved
0.6667	Remote Similarity	NPD3718	Approved
0.6667	Remote Similarity	NPD1018	Approved
0.6643	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6642	Remote Similarity	NPD5404	Approved
0.6642	Remote Similarity	NPD5405	Approved
0.6642	Remote Similarity	NPD5406	Approved
0.6642	Remote Similarity	NPD5408	Approved
0.6641	Remote Similarity	NPD4878	Approved
0.6641	Remote Similarity	NPD7084	Phase 3
0.664	Remote Similarity	NPD2617	Discontinued
0.6637	Remote Similarity	NPD1875	Phase 1
0.6615	Remote Similarity	NPD3094	Phase 2
0.6614	Remote Similarity	NPD2956	Clinical (unspecified phase)
0.6613	Remote Similarity	NPD5162	Approved
0.6609	Remote Similarity	NPD3135	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD3772	Phase 3
0.6594	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD4105	Approved
0.6587	Remote Similarity	NPD4102	Approved
0.6583	Remote Similarity	NPD2067	Discontinued
0.6579	Remote Similarity	NPD5926	Approved
0.6574	Remote Similarity	NPD650	Approved

Structure

NPC94751 OpenBabel07101718332D 23 25 0 0 1 0 0 0 0 0999 V2000 -4.3301 4.5000 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 -0.5000 -0.8660 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 -2.5981 3.5000 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 -1.7321 3.0000 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 -0.0000 2.0000 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 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 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 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 1 1 1 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 17 19 1 6 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 2 1 6 0 0 0 20 3 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	72705062
ChEMBL	CHEMBL2431468
ZINC

Physicochemical Properties

Molecular Weight:	316.20
ALogP:	0.0132
MLogP:	3.33
XLogP:	5.97
# Rotatable Bonds:	8
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	23

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