NPASS Natural Product

Natural Product: NPC93287

Natural Product ID:	NPC93287
Common Name:	7-Oxocallitrisic Acid
IUPAC Name:	(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
Synonyms:	7-Oxocallitrisic Acid
Molecular Formula:	C20H26O3
Standard InCHIKey:	MSWJSDLNPCSSNW-MISYRCLQSA-N
Standard InCHI:	InChI=1S/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23)/t17-,19-,20-/m1/s1
Canonical SMILES:	OC(=O)[C@]1(C)CCC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(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	Reference
NPO2882	Abies georgei	Species	Pinaceae	Eukaryota	Aerial parts	Zhongdian city, Yunnan Province of China	PMID[20022253]
NPO13153	Callicarpa macrophylla	Species	Lamiaceae	Eukaryota	Leaves		PMID[26110519]
NPO12422	Pinus massoniana	Species	Pinaceae	Eukaryota			TCM_Taiwan*

Biological Activity

Activity Type	# Activity
IC50	8
Others	3

Activity Type	# Activity
Cell Line	6
Individual Protein	1
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT114	Cell Line	LoVo	Homo sapiens	IC50	>	25	ug/ml	20022253
NPT2	Others	Unspecified		IC50	=	10.2	ug/ml	20022253
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	100	ug/ml	20022253
NPT2	Others	Unspecified		IC50	>	100	ug/ml	20022253
NPT2552	Individual Protein	Calcium-activated potassium channel subunit alpha-1	Homo sapiens	Activity	=	100.3	%	21067932
NPT76	Cell Line	C6	Rattus norvegicus	Activity	=	201.8	%	26812172
NPT76	Cell Line	C6	Rattus norvegicus	Activity	=	103.8	%	26812172
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	26812172
NPT2	Others	Unspecified		IC50	>	10000	nM	26812172
NPT147	Cell Line	SK-MEL-2	Homo sapiens	IC50	>	10000	nM	26812172

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 NPC93287 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	167
0.1-0.2	910
0.2-0.3	1447
0.3-0.4	4398
0.4-0.5	9954
0.5-0.6	10815
0.6-0.7	2711
0.7-0.8	402
0.8-0.85	58
0.85-0.9	20
0.9-0.95	5
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9717	High Similarity	NPC471721
0.9528	High Similarity	NPC280789
0.9266	High Similarity	NPC215419
0.9252	High Similarity	NPC265513
0.9123	High Similarity	NPC269923
0.9123	High Similarity	NPC167323
0.9027	High Similarity	NPC202015
0.8966	High Similarity	NPC85511
0.8942	High Similarity	NPC128248
0.8942	High Similarity	NPC136810
0.8942	High Similarity	NPC133809
0.8774	High Similarity	NPC247976
0.8762	High Similarity	NPC225079
0.8739	High Similarity	NPC143768
0.8739	High Similarity	NPC470253
0.8692	High Similarity	NPC329282
0.8661	High Similarity	NPC234637
0.8661	High Similarity	NPC130591
0.8598	High Similarity	NPC329556
0.8596	High Similarity	NPC158157
0.8585	High Similarity	NPC109514
0.8571	High Similarity	NPC471481
0.8558	High Similarity	NPC219573
0.8558	High Similarity	NPC185208
0.8532	High Similarity	NPC94751
0.8532	High Similarity	NPC100767
0.8532	High Similarity	NPC142326
0.8496	Intermediate Similarity	NPC294458
0.8491	Intermediate Similarity	NPC221825
0.8487	Intermediate Similarity	NPC328107
0.8482	Intermediate Similarity	NPC218855
0.8476	Intermediate Similarity	NPC239185
0.8448	Intermediate Similarity	NPC472697
0.8448	Intermediate Similarity	NPC472698
0.844	Intermediate Similarity	NPC471186
0.8435	Intermediate Similarity	NPC469843
0.8411	Intermediate Similarity	NPC476993
0.8396	Intermediate Similarity	NPC134882
0.8393	Intermediate Similarity	NPC95126
0.8393	Intermediate Similarity	NPC475002
0.8376	Intermediate Similarity	NPC476645
0.8364	Intermediate Similarity	NPC244933
0.8364	Intermediate Similarity	NPC85560
0.8364	Intermediate Similarity	NPC37914
0.8362	Intermediate Similarity	NPC222968
0.8362	Intermediate Similarity	NPC80605
0.8362	Intermediate Similarity	NPC323440
0.8361	Intermediate Similarity	NPC51448
0.8361	Intermediate Similarity	NPC115797
0.8319	Intermediate Similarity	NPC292834
0.8319	Intermediate Similarity	NPC66208
0.8302	Intermediate Similarity	NPC265220
0.8302	Intermediate Similarity	NPC226041
0.8269	Intermediate Similarity	NPC323420
0.8261	Intermediate Similarity	NPC186933
0.8261	Intermediate Similarity	NPC476357
0.8235	Intermediate Similarity	NPC476234
0.8224	Intermediate Similarity	NPC75724
0.8214	Intermediate Similarity	NPC470252
0.8182	Intermediate Similarity	NPC318067
0.8174	Intermediate Similarity	NPC326664
0.8158	Intermediate Similarity	NPC186128
0.8151	Intermediate Similarity	NPC472680
0.8151	Intermediate Similarity	NPC472679
0.8136	Intermediate Similarity	NPC318173
0.8113	Intermediate Similarity	NPC260233
0.8108	Intermediate Similarity	NPC172483
0.8103	Intermediate Similarity	NPC221275
0.8095	Intermediate Similarity	NPC153885
0.8095	Intermediate Similarity	NPC59677
0.8091	Intermediate Similarity	NPC472691
0.8091	Intermediate Similarity	NPC474866
0.8091	Intermediate Similarity	NPC471829
0.8091	Intermediate Similarity	NPC475939
0.8083	Intermediate Similarity	NPC472981
0.807	Intermediate Similarity	NPC474057
0.8056	Intermediate Similarity	NPC49994
0.8053	Intermediate Similarity	NPC318327
0.8033	Intermediate Similarity	NPC472681
0.8019	Intermediate Similarity	NPC238219
0.8019	Intermediate Similarity	NPC289883
0.8017	Intermediate Similarity	NPC196673
0.8	Intermediate Similarity	NPC133461
0.8	Intermediate Similarity	NPC471188
0.8	Intermediate Similarity	NPC471189
0.7984	Intermediate Similarity	NPC470648
0.7981	Intermediate Similarity	NPC298115
0.7966	Intermediate Similarity	NPC212891
0.7965	Intermediate Similarity	NPC21929
0.7965	Intermediate Similarity	NPC112903
0.7949	Intermediate Similarity	NPC217111
0.7946	Intermediate Similarity	NPC134120
0.7928	Intermediate Similarity	NPC274443
0.7925	Intermediate Similarity	NPC155232
0.792	Intermediate Similarity	NPC472678
0.7917	Intermediate Similarity	NPC204784
0.7909	Intermediate Similarity	NPC264728
0.7899	Intermediate Similarity	NPC268930
0.7899	Intermediate Similarity	NPC45794
0.7895	Intermediate Similarity	NPC475006
0.7881	Intermediate Similarity	NPC9274
0.7876	Intermediate Similarity	NPC472699
0.7876	Intermediate Similarity	NPC185763
0.7876	Intermediate Similarity	NPC472700
0.7876	Intermediate Similarity	NPC83409
0.7857	Intermediate Similarity	NPC472222
0.7857	Intermediate Similarity	NPC472221
0.7851	Intermediate Similarity	NPC133389
0.7851	Intermediate Similarity	NPC234337
0.7851	Intermediate Similarity	NPC183339
0.784	Intermediate Similarity	NPC474106
0.7838	Intermediate Similarity	NPC244427
0.7838	Intermediate Similarity	NPC222390
0.7838	Intermediate Similarity	NPC25458
0.7838	Intermediate Similarity	NPC304873
0.7823	Intermediate Similarity	NPC295664
0.7818	Intermediate Similarity	NPC54647
0.7807	Intermediate Similarity	NPC472701
0.7807	Intermediate Similarity	NPC472695
0.7807	Intermediate Similarity	NPC249811
0.7807	Intermediate Similarity	NPC472696
0.7807	Intermediate Similarity	NPC472683
0.7797	Intermediate Similarity	NPC93181
0.7788	Intermediate Similarity	NPC105899
0.7786	Intermediate Similarity	NPC472308
0.7778	Intermediate Similarity	NPC84672
0.7778	Intermediate Similarity	NPC478165
0.7778	Intermediate Similarity	NPC176130
0.7778	Intermediate Similarity	NPC477475
0.7778	Intermediate Similarity	NPC78364
0.7778	Intermediate Similarity	NPC477476
0.7778	Intermediate Similarity	NPC69424
0.7778	Intermediate Similarity	NPC478162
0.7778	Intermediate Similarity	NPC172925
0.7768	Intermediate Similarity	NPC255676
0.776	Intermediate Similarity	NPC470765
0.7757	Intermediate Similarity	NPC1682
0.7757	Intermediate Similarity	NPC188844
0.775	Intermediate Similarity	NPC228318
0.7748	Intermediate Similarity	NPC472879
0.7736	Intermediate Similarity	NPC173413
0.7736	Intermediate Similarity	NPC274455
0.7736	Intermediate Similarity	NPC277277
0.7736	Intermediate Similarity	NPC86670
0.7736	Intermediate Similarity	NPC70940
0.7736	Intermediate Similarity	NPC19256
0.7734	Intermediate Similarity	NPC472692
0.7734	Intermediate Similarity	NPC472682
0.7731	Intermediate Similarity	NPC260886
0.7727	Intermediate Similarity	NPC120393
0.7724	Intermediate Similarity	NPC293831
0.7724	Intermediate Similarity	NPC369
0.7717	Intermediate Similarity	NPC229894
0.7714	Intermediate Similarity	NPC267262
0.7712	Intermediate Similarity	NPC67377
0.7706	Intermediate Similarity	NPC469893
0.7698	Intermediate Similarity	NPC48992
0.7698	Intermediate Similarity	NPC473220
0.7698	Intermediate Similarity	NPC470753
0.7692	Intermediate Similarity	NPC160339
0.7692	Intermediate Similarity	NPC477139
0.7692	Intermediate Similarity	NPC307
0.7674	Intermediate Similarity	NPC18798
0.7664	Intermediate Similarity	NPC220596
0.7664	Intermediate Similarity	NPC284475
0.7664	Intermediate Similarity	NPC86987
0.7658	Intermediate Similarity	NPC217621
0.7656	Intermediate Similarity	NPC117899
0.7656	Intermediate Similarity	NPC276238
0.7656	Intermediate Similarity	NPC471832
0.7647	Intermediate Similarity	NPC274839
0.7638	Intermediate Similarity	NPC72667
0.7638	Intermediate Similarity	NPC316553
0.7636	Intermediate Similarity	NPC469890
0.7636	Intermediate Similarity	NPC469891
0.7636	Intermediate Similarity	NPC469892
0.7619	Intermediate Similarity	NPC275576
0.7619	Intermediate Similarity	NPC69057
0.7615	Intermediate Similarity	NPC472880
0.7603	Intermediate Similarity	NPC61651
0.76	Intermediate Similarity	NPC275145
0.76	Intermediate Similarity	NPC51079
0.7597	Intermediate Similarity	NPC108129
0.7597	Intermediate Similarity	NPC471334
0.7578	Intermediate Similarity	NPC193203
0.7576	Intermediate Similarity	NPC477596
0.757	Intermediate Similarity	NPC26224
0.7568	Intermediate Similarity	NPC229242
0.7561	Intermediate Similarity	NPC476225
0.7561	Intermediate Similarity	NPC238861
0.7561	Intermediate Similarity	NPC77000
0.7561	Intermediate Similarity	NPC232958
0.7559	Intermediate Similarity	NPC254492
0.7559	Intermediate Similarity	NPC169913
0.7557	Intermediate Similarity	NPC126516
0.7557	Intermediate Similarity	NPC329913
0.7547	Intermediate Similarity	NPC157778
0.7547	Intermediate Similarity	NPC329064
0.754	Intermediate Similarity	NPC472694
0.754	Intermediate Similarity	NPC472693

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC93287 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	181
0.1-0.2	857
0.2-0.3	1160
0.3-0.4	2689
0.4-0.5	2556
0.5-0.6	1356
0.6-0.7	299
0.7-0.8	51
0.8-0.85	8
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.875	High Similarity	NPD5951	Approved
0.8598	High Similarity	NPD1931	Clinical (unspecified phase)
0.8598	High Similarity	NPD1930	Approved
0.8598	High Similarity	NPD1929	Approved
0.8491	Intermediate Similarity	NPD2066	Phase 3
0.8476	Intermediate Similarity	NPD3495	Discontinued
0.8333	Intermediate Similarity	NPD1932	Approved
0.8305	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.823	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.8214	Intermediate Similarity	NPD2329	Discontinued
0.8205	Intermediate Similarity	NPD7610	Discontinued
0.8019	Intermediate Similarity	NPD5122	Clinical (unspecified phase)
0.7983	Intermediate Similarity	NPD7009	Phase 2
0.7925	Intermediate Similarity	NPD1088	Approved
0.7895	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7795	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7795	Intermediate Similarity	NPD7008	Discontinued
0.7778	Intermediate Similarity	NPD7094	Approved
0.7778	Intermediate Similarity	NPD688	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD1693	Approved
0.7778	Intermediate Similarity	NPD6858	Approved
0.7757	Intermediate Similarity	NPD7631	Approved
0.7736	Intermediate Similarity	NPD1089	Approved
0.7736	Intermediate Similarity	NPD1090	Approved
0.7736	Intermediate Similarity	NPD1086	Approved
0.7674	Intermediate Similarity	NPD7961	Discontinued
0.7672	Intermediate Similarity	NPD1317	Discontinued
0.7664	Intermediate Similarity	NPD7609	Phase 3
0.7642	Intermediate Similarity	NPD800	Approved
0.7561	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1239	Approved
0.75	Intermediate Similarity	NPD4879	Approved
0.7477	Intermediate Similarity	NPD1565	Approved
0.7477	Intermediate Similarity	NPD1564	Approved
0.7477	Intermediate Similarity	NPD1566	Phase 3
0.7455	Intermediate Similarity	NPD6048	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD6049	Phase 2
0.7453	Intermediate Similarity	NPD650	Approved
0.7453	Intermediate Similarity	NPD1087	Approved
0.7419	Intermediate Similarity	NPD4199	Phase 3
0.7419	Intermediate Similarity	NPD2345	Approved
0.7391	Intermediate Similarity	NPD5909	Discontinued
0.736	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD5347	Phase 2
0.7315	Intermediate Similarity	NPD5346	Phase 2
0.7246	Intermediate Similarity	NPD7003	Approved
0.7244	Intermediate Similarity	NPD4878	Approved
0.7232	Intermediate Similarity	NPD1989	Approved
0.7212	Intermediate Similarity	NPD226	Approved
0.7207	Intermediate Similarity	NPD1563	Approved
0.7143	Intermediate Similarity	NPD3019	Approved
0.713	Intermediate Similarity	NPD4793	Discontinued
0.7117	Intermediate Similarity	NPD1508	Approved
0.7075	Intermediate Similarity	NPD9491	Approved
0.7073	Intermediate Similarity	NPD2629	Approved
0.7068	Intermediate Similarity	NPD5422	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD942	Approved
0.7031	Intermediate Similarity	NPD6287	Discontinued
0.7025	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD7236	Approved
0.7016	Intermediate Similarity	NPD3317	Approved
0.7009	Intermediate Similarity	NPD6647	Phase 2
0.7008	Intermediate Similarity	NPD2932	Approved
0.6992	Remote Similarity	NPD6010	Discontinued
0.6992	Remote Similarity	NPD6966	Discovery
0.6967	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD5405	Approved
0.6957	Remote Similarity	NPD5406	Approved
0.6957	Remote Similarity	NPD5408	Approved
0.6957	Remote Similarity	NPD5404	Approved
0.6949	Remote Similarity	NPD1237	Approved
0.6944	Remote Similarity	NPD5734	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD9256	Approved
0.6937	Remote Similarity	NPD3673	Approved
0.6937	Remote Similarity	NPD9258	Approved
0.6937	Remote Similarity	NPD3672	Approved
0.693	Remote Similarity	NPD1843	Approved
0.6929	Remote Similarity	NPD1245	Approved
0.6929	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD227	Approved
0.6923	Remote Similarity	NPD225	Approved
0.6923	Remote Similarity	NPD182	Clinical (unspecified phase)
0.6916	Remote Similarity	NPD3971	Phase 1
0.6906	Remote Similarity	NPD2346	Discontinued
0.6903	Remote Similarity	NPD1202	Approved
0.6899	Remote Similarity	NPD1201	Approved
0.6897	Remote Similarity	NPD7239	Suspended
0.6885	Remote Similarity	NPD3644	Approved
0.6885	Remote Similarity	NPD3643	Approved
0.6885	Remote Similarity	NPD3642	Approved
0.686	Remote Similarity	NPD2182	Approved
0.6849	Remote Similarity	NPD3226	Approved
0.6849	Remote Similarity	NPD7458	Discontinued
0.6822	Remote Similarity	NPD3023	Approved
0.6822	Remote Similarity	NPD3026	Approved
0.6818	Remote Similarity	NPD1470	Approved
0.6807	Remote Similarity	NPD164	Approved
0.68	Remote Similarity	NPD1246	Approved
0.6797	Remote Similarity	NPD3024	Approved
0.6797	Remote Similarity	NPD3025	Approved
0.6786	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6783	Remote Similarity	NPD5206	Clinical (unspecified phase)
0.6767	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD6663	Approved
0.6759	Remote Similarity	NPD6273	Approved
0.6752	Remote Similarity	NPD7798	Approved
0.6746	Remote Similarity	NPD4198	Discontinued
0.6744	Remote Similarity	NPD5836	Discontinued
0.6742	Remote Similarity	NPD6330	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD1283	Approved
0.6727	Remote Similarity	NPD9257	Approved
0.6727	Remote Similarity	NPD9259	Approved
0.6718	Remote Similarity	NPD3972	Approved
0.6718	Remote Similarity	NPD3880	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD5736	Approved
0.6698	Remote Similarity	NPD9490	Approved
0.6691	Remote Similarity	NPD3764	Approved
0.669	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6643	Remote Similarity	NPD8166	Discontinued
0.6643	Remote Similarity	NPD2799	Discontinued
0.6643	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6642	Remote Similarity	NPD2798	Approved
0.6642	Remote Similarity	NPD7715	Approved
0.6642	Remote Similarity	NPD7714	Approved
0.6641	Remote Similarity	NPD5618	Discontinued
0.6641	Remote Similarity	NPD6065	Approved
0.6639	Remote Similarity	NPD2648	Phase 3
0.6639	Remote Similarity	NPD2193	Phase 2
0.6636	Remote Similarity	NPD1507	Clinical (unspecified phase)
0.6617	Remote Similarity	NPD1574	Approved
0.6612	Remote Similarity	NPD1018	Approved
0.6612	Remote Similarity	NPD5048	Discontinued
0.661	Remote Similarity	NPD1238	Approved
0.6593	Remote Similarity	NPD7084	Phase 3
0.6591	Remote Similarity	NPD6637	Approved
0.6583	Remote Similarity	NPD5700	Clinical (unspecified phase)
0.6583	Remote Similarity	NPD5765	Approved
0.6569	Remote Similarity	NPD3268	Approved
0.6569	Remote Similarity	NPD2313	Discontinued
0.6569	Remote Similarity	NPD6766	Clinical (unspecified phase)
0.6567	Remote Similarity	NPD1164	Approved
0.6565	Remote Similarity	NPD3881	Discontinued
0.656	Remote Similarity	NPD9508	Approved
0.6557	Remote Similarity	NPD6685	Approved
0.6538	Remote Similarity	NPD6994	Approved
0.6538	Remote Similarity	NPD6993	Approved
0.6535	Remote Similarity	NPD4766	Approved
0.6532	Remote Similarity	NPD3646	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD4628	Phase 3
0.6525	Remote Similarity	NPD253	Approved
0.6522	Remote Similarity	NPD8032	Phase 2
0.6519	Remote Similarity	NPD4980	Approved
0.6515	Remote Similarity	NPD1281	Approved
0.651	Remote Similarity	NPD5086	Approved
0.651	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD5277	Phase 2
0.6507	Remote Similarity	NPD8165	Discontinued
0.65	Remote Similarity	NPD2196	Discontinued
0.6471	Remote Similarity	NPD7058	Phase 2
0.6471	Remote Similarity	NPD7057	Phase 3
0.6471	Remote Similarity	NPD3097	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD3598	Phase 3
0.6457	Remote Similarity	NPD2652	Approved
0.6457	Remote Similarity	NPD2650	Approved
0.6444	Remote Similarity	NPD6565	Approved
0.6444	Remote Similarity	NPD6563	Approved
0.6444	Remote Similarity	NPD6564	Approved
0.6439	Remote Similarity	NPD2956	Clinical (unspecified phase)
0.6434	Remote Similarity	NPD3797	Approved
0.6434	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6434	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6418	Remote Similarity	NPD5158	Clinical (unspecified phase)
0.6418	Remote Similarity	NPD5159	Phase 2
0.6418	Remote Similarity	NPD5157	Phase 1
0.6412	Remote Similarity	NPD5981	Approved
0.6412	Remote Similarity	NPD1855	Clinical (unspecified phase)
0.641	Remote Similarity	NPD4094	Approved
0.6408	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD7305	Phase 1
0.6406	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6403	Remote Similarity	NPD7713	Phase 3
0.64	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.64	Remote Similarity	NPD5278	Discontinued
0.6395	Remote Similarity	NPD7390	Discontinued
0.6387	Remote Similarity	NPD9495	Approved
0.6383	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD506	Clinical (unspecified phase)
0.6371	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.637	Remote Similarity	NPD1876	Approved
0.6364	Remote Similarity	NPD5305	Approved
0.6364	Remote Similarity	NPD1362	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD5306	Approved
0.6356	Remote Similarity	NPD7614	Phase 1
0.6349	Remote Similarity	NPD5927	Discontinued
0.6336	Remote Similarity	NPD4479	Discontinued
0.6336	Remote Similarity	NPD3798	Phase 3
0.6331	Remote Similarity	NPD2846	Clinical (unspecified phase)
0.6328	Remote Similarity	NPD1280	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD3266	Approved

Structure

CID93287 OpenBabel06191715432D 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 5.1962 -3.0000 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 1.7321 -3.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 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 2.5981 -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 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 1 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 1 12 1 0 0 0 0 2 12 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 21 2 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 3 1 6 0 0 0 20 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	29212
ChEMBL	CHEMBL597919
ZINC

Physicochemical Properties

Molecular Weight:	314.19
ALogP:	0.3544
MLogP:	3.33
XLogP:	5.818
# Rotatable Bonds:	7
Polar Surface Area:	54.37
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	23

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