NPASS Natural Product

Natural Product: NPC298115

Natural Product ID:	NPC298115
Common Name:	3-Oxo-Abieta-8,11,13-Triene
IUPAC Name:	(4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
Synonyms:
Molecular Formula:	C20H28O
Standard InCHIKey:	ANVLVIISBTWDRN-FXAWDEMLSA-N
Standard InCHI:	InChI=1S/C20H28O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h6,8,12-13,17H,7,9-11H2,1-5H3/t17-,20+/m0/s1
Canonical SMILES:	O=C1CC[C@]2([C@H](C1(C)C)CCc1c2ccc(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	Collection Time	Reference
NPO17126	Callicarpa pilosissima	Species	Lamiaceae	Eukaryota				PMID[19193025]

Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	147900	nM	15711537

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 NPC298115 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	191
0.1-0.2	1216
0.2-0.3	2061
0.3-0.4	7660
0.4-0.5	13755
0.5-0.6	5042
0.6-0.7	714
0.7-0.8	190
0.8-0.85	38
0.85-0.9	18
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9326	High Similarity	NPC219573
0.9326	High Similarity	NPC185208
0.931	High Similarity	NPC125226
0.9011	High Similarity	NPC239185
0.8989	High Similarity	NPC323420
0.8925	High Similarity	NPC476993
0.8913	High Similarity	NPC134882
0.8804	High Similarity	NPC265220
0.8723	High Similarity	NPC109514
0.871	High Similarity	NPC75724
0.8675	High Similarity	NPC103488
0.8617	High Similarity	NPC221825
0.8587	High Similarity	NPC260233
0.8571	High Similarity	NPC59677
0.8571	High Similarity	NPC153885
0.8557	High Similarity	NPC471186
0.8554	High Similarity	NPC249018
0.8554	High Similarity	NPC3190
0.8526	High Similarity	NPC136810
0.8526	High Similarity	NPC133809
0.8526	High Similarity	NPC128248
0.8511	High Similarity	NPC49994
0.8478	Intermediate Similarity	NPC289883
0.8478	Intermediate Similarity	NPC238219
0.8471	Intermediate Similarity	NPC17408
0.8471	Intermediate Similarity	NPC285716
0.8462	Intermediate Similarity	NPC133461
0.8404	Intermediate Similarity	NPC226041
0.837	Intermediate Similarity	NPC155232
0.8353	Intermediate Similarity	NPC159661
0.8352	Intermediate Similarity	NPC277277
0.8333	Intermediate Similarity	NPC9796
0.8333	Intermediate Similarity	NPC225079
0.8333	Intermediate Similarity	NPC267262
0.8315	Intermediate Similarity	NPC307
0.8315	Intermediate Similarity	NPC160339
0.83	Intermediate Similarity	NPC470252
0.8276	Intermediate Similarity	NPC230068
0.8191	Intermediate Similarity	NPC472880
0.8172	Intermediate Similarity	NPC1682
0.8172	Intermediate Similarity	NPC188844
0.8163	Intermediate Similarity	NPC475939
0.8163	Intermediate Similarity	NPC474866
0.8163	Intermediate Similarity	NPC471829
0.8163	Intermediate Similarity	NPC472691
0.8152	Intermediate Similarity	NPC19256
0.8152	Intermediate Similarity	NPC173413
0.814	Intermediate Similarity	NPC272260
0.8137	Intermediate Similarity	NPC265513
0.81	Intermediate Similarity	NPC142326
0.81	Intermediate Similarity	NPC94751
0.8072	Intermediate Similarity	NPC54269
0.8065	Intermediate Similarity	NPC284475
0.8058	Intermediate Similarity	NPC471189
0.8058	Intermediate Similarity	NPC280789
0.8058	Intermediate Similarity	NPC471188
0.8046	Intermediate Similarity	NPC157055
0.8046	Intermediate Similarity	NPC477703
0.8043	Intermediate Similarity	NPC418308
0.8022	Intermediate Similarity	NPC69057
0.7981	Intermediate Similarity	NPC93287
0.7961	Intermediate Similarity	NPC475002
0.7961	Intermediate Similarity	NPC95126
0.7959	Intermediate Similarity	NPC472879
0.7952	Intermediate Similarity	NPC74458
0.7935	Intermediate Similarity	NPC157778
0.7931	Intermediate Similarity	NPC139901
0.7931	Intermediate Similarity	NPC151405
0.7921	Intermediate Similarity	NPC472699
0.7921	Intermediate Similarity	NPC472700
0.7905	Intermediate Similarity	NPC471721
0.7872	Intermediate Similarity	NPC220596
0.7857	Intermediate Similarity	NPC285679
0.7843	Intermediate Similarity	NPC472683
0.7843	Intermediate Similarity	NPC472695
0.7843	Intermediate Similarity	NPC472701
0.7843	Intermediate Similarity	NPC472696
0.783	Intermediate Similarity	NPC215419
0.7826	Intermediate Similarity	NPC43945
0.781	Intermediate Similarity	NPC470253
0.78	Intermediate Similarity	NPC247976
0.7753	Intermediate Similarity	NPC145053
0.7742	Intermediate Similarity	NPC153308
0.7736	Intermediate Similarity	NPC326664
0.7717	Intermediate Similarity	NPC164526
0.7701	Intermediate Similarity	NPC298023
0.7692	Intermediate Similarity	NPC267704
0.7684	Intermediate Similarity	NPC103346
0.7674	Intermediate Similarity	NPC307195
0.7664	Intermediate Similarity	NPC221275
0.7653	Intermediate Similarity	NPC324602
0.7642	Intermediate Similarity	NPC143768
0.764	Intermediate Similarity	NPC315216
0.764	Intermediate Similarity	NPC95868
0.764	Intermediate Similarity	NPC190567
0.7634	Intermediate Similarity	NPC60408
0.7579	Intermediate Similarity	NPC26224
0.7573	Intermediate Similarity	NPC100767
0.7558	Intermediate Similarity	NPC258492
0.7558	Intermediate Similarity	NPC96835
0.7556	Intermediate Similarity	NPC242628
0.7556	Intermediate Similarity	NPC12936
0.7556	Intermediate Similarity	NPC273033
0.7529	Intermediate Similarity	NPC226999
0.7529	Intermediate Similarity	NPC280135
0.7529	Intermediate Similarity	NPC87099
0.7529	Intermediate Similarity	NPC158028
0.7529	Intermediate Similarity	NPC39799
0.7529	Intermediate Similarity	NPC193578
0.7529	Intermediate Similarity	NPC1008
0.7529	Intermediate Similarity	NPC135433
0.7523	Intermediate Similarity	NPC212891
0.75	Intermediate Similarity	NPC21929
0.7477	Intermediate Similarity	NPC476645
0.7477	Intermediate Similarity	NPC202015
0.7474	Intermediate Similarity	NPC113307
0.7474	Intermediate Similarity	NPC231591
0.7474	Intermediate Similarity	NPC325709
0.747	Intermediate Similarity	NPC6107
0.7455	Intermediate Similarity	NPC45794
0.7444	Intermediate Similarity	NPC71664
0.7431	Intermediate Similarity	NPC9274
0.7429	Intermediate Similarity	NPC475006
0.7426	Intermediate Similarity	NPC264728
0.7419	Intermediate Similarity	NPC123476
0.7419	Intermediate Similarity	NPC252067
0.7416	Intermediate Similarity	NPC66270
0.7416	Intermediate Similarity	NPC2785
0.7416	Intermediate Similarity	NPC36342
0.7416	Intermediate Similarity	NPC245896
0.7416	Intermediate Similarity	NPC285470
0.7412	Intermediate Similarity	NPC72670
0.7404	Intermediate Similarity	NPC85560
0.7404	Intermediate Similarity	NPC244933
0.74	Intermediate Similarity	NPC120393
0.7396	Intermediate Similarity	NPC110420
0.7396	Intermediate Similarity	NPC303967
0.7396	Intermediate Similarity	NPC58872
0.7396	Intermediate Similarity	NPC67585
0.7391	Intermediate Similarity	NPC215008
0.7391	Intermediate Similarity	NPC273758
0.7383	Intermediate Similarity	NPC218855
0.7379	Intermediate Similarity	NPC329282
0.7374	Intermediate Similarity	NPC469893
0.7349	Intermediate Similarity	NPC289915
0.7349	Intermediate Similarity	NPC178527
0.7349	Intermediate Similarity	NPC113837
0.7339	Intermediate Similarity	NPC93181
0.7333	Intermediate Similarity	NPC300205
0.7333	Intermediate Similarity	NPC470007
0.7327	Intermediate Similarity	NPC476042
0.732	Intermediate Similarity	NPC86987
0.732	Intermediate Similarity	NPC475023
0.732	Intermediate Similarity	NPC475059
0.7315	Intermediate Similarity	NPC471481
0.7315	Intermediate Similarity	NPC469547
0.7303	Intermediate Similarity	NPC179726
0.7303	Intermediate Similarity	NPC245966
0.73	Intermediate Similarity	NPC469890
0.73	Intermediate Similarity	NPC469892
0.73	Intermediate Similarity	NPC469891
0.7297	Intermediate Similarity	NPC222968
0.7297	Intermediate Similarity	NPC80605
0.7297	Intermediate Similarity	NPC323440
0.7294	Intermediate Similarity	NPC246822
0.7294	Intermediate Similarity	NPC213570
0.7294	Intermediate Similarity	NPC139416
0.7282	Intermediate Similarity	NPC19856
0.7281	Intermediate Similarity	NPC269923
0.7281	Intermediate Similarity	NPC167323
0.7257	Intermediate Similarity	NPC133389
0.7257	Intermediate Similarity	NPC183339
0.7257	Intermediate Similarity	NPC234337
0.7253	Intermediate Similarity	NPC50063
0.7253	Intermediate Similarity	NPC164086
0.7248	Intermediate Similarity	NPC130591
0.7248	Intermediate Similarity	NPC234637
0.7248	Intermediate Similarity	NPC67377
0.7248	Intermediate Similarity	NPC294458
0.7245	Intermediate Similarity	NPC475057
0.7241	Intermediate Similarity	NPC271437
0.7229	Intermediate Similarity	NPC198023
0.7229	Intermediate Similarity	NPC155172
0.7229	Intermediate Similarity	NPC32312
0.7222	Intermediate Similarity	NPC137847
0.7222	Intermediate Similarity	NPC76455
0.7222	Intermediate Similarity	NPC292834
0.7222	Intermediate Similarity	NPC186128
0.7216	Intermediate Similarity	NPC86670
0.7216	Intermediate Similarity	NPC274455
0.7216	Intermediate Similarity	NPC70940
0.7212	Intermediate Similarity	NPC56168
0.7209	Intermediate Similarity	NPC95289
0.7207	Intermediate Similarity	NPC469843
0.7204	Intermediate Similarity	NPC197581
0.7204	Intermediate Similarity	NPC39600
0.7193	Intermediate Similarity	NPC32322
0.7193	Intermediate Similarity	NPC259703
0.717	Intermediate Similarity	NPC112903
0.7159	Intermediate Similarity	NPC208075

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC298115 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	1067
0.2-0.3	1105
0.3-0.4	3146
0.4-0.5	2388
0.5-0.6	992
0.6-0.7	211
0.7-0.8	47
0.8-0.85	2
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9011	High Similarity	NPD3495	Discontinued
0.8172	Intermediate Similarity	NPD7631	Approved
0.8065	Intermediate Similarity	NPD7609	Phase 3
0.7826	Intermediate Similarity	NPD650	Approved
0.764	Intermediate Similarity	NPD1507	Clinical (unspecified phase)
0.7629	Intermediate Similarity	NPD4094	Approved
0.7629	Intermediate Similarity	NPD6048	Clinical (unspecified phase)
0.7629	Intermediate Similarity	NPD6049	Phase 2
0.7556	Intermediate Similarity	NPD942	Approved
0.75	Intermediate Similarity	NPD2066	Phase 3
0.7477	Intermediate Similarity	NPD6858	Approved
0.7477	Intermediate Similarity	NPD7094	Approved
0.7475	Intermediate Similarity	NPD4655	Approved
0.7475	Intermediate Similarity	NPD4657	Approved
0.7447	Intermediate Similarity	NPD1087	Approved
0.7423	Intermediate Similarity	NPD1508	Approved
0.7423	Intermediate Similarity	NPD1088	Approved
0.7353	Intermediate Similarity	NPD6027	Approved
0.7353	Intermediate Similarity	NPD6024	Approved
0.7347	Intermediate Similarity	NPD5122	Clinical (unspecified phase)
0.7339	Intermediate Similarity	NPD5951	Approved
0.7312	Intermediate Similarity	NPD4544	Approved
0.7297	Intermediate Similarity	NPD7610	Discontinued
0.729	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD1693	Approved
0.7273	Intermediate Similarity	NPD3317	Approved
0.7216	Intermediate Similarity	NPD1086	Approved
0.7216	Intermediate Similarity	NPD1089	Approved
0.7216	Intermediate Similarity	NPD1090	Approved
0.72	Intermediate Similarity	NPD1989	Approved
0.72	Intermediate Similarity	NPD1843	Approved
0.7172	Intermediate Similarity	NPD1563	Approved
0.7168	Intermediate Similarity	NPD3025	Approved
0.7168	Intermediate Similarity	NPD3024	Approved
0.7115	Intermediate Similarity	NPD1929	Approved
0.7115	Intermediate Similarity	NPD1930	Approved
0.7115	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD800	Approved
0.7105	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD3019	Approved
0.71	Intermediate Similarity	NPD688	Clinical (unspecified phase)
0.708	Intermediate Similarity	NPD7009	Phase 2
0.7053	Intermediate Similarity	NPD5734	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD3023	Approved
0.7043	Intermediate Similarity	NPD3026	Approved
0.7041	Intermediate Similarity	NPD3673	Approved
0.7041	Intermediate Similarity	NPD3672	Approved
0.7021	Intermediate Similarity	NPD3971	Phase 1
0.7019	Intermediate Similarity	NPD2648	Phase 3
0.7019	Intermediate Similarity	NPD2193	Phase 2
0.697	Remote Similarity	NPD1239	Approved
0.6961	Remote Similarity	NPD1564	Approved
0.6961	Remote Similarity	NPD1565	Approved
0.6961	Remote Similarity	NPD1566	Phase 3
0.6957	Remote Similarity	NPD2932	Approved
0.6957	Remote Similarity	NPD5836	Discontinued
0.6957	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD4199	Phase 3
0.6939	Remote Similarity	NPD5346	Phase 2
0.6939	Remote Similarity	NPD5347	Phase 2
0.6897	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD5909	Discontinued
0.6875	Remote Similarity	NPD2508	Discontinued
0.6857	Remote Similarity	NPD1932	Approved
0.6857	Remote Similarity	NPD2196	Discontinued
0.6848	Remote Similarity	NPD225	Approved
0.6848	Remote Similarity	NPD227	Approved
0.6832	Remote Similarity	NPD3980	Approved
0.6832	Remote Similarity	NPD2878	Approved
0.6832	Remote Similarity	NPD3982	Approved
0.6796	Remote Similarity	NPD5597	Approved
0.6796	Remote Similarity	NPD5598	Approved
0.6792	Remote Similarity	NPD3357	Discontinued
0.6789	Remote Similarity	NPD2329	Discontinued
0.6762	Remote Similarity	NPD6354	Discontinued
0.6762	Remote Similarity	NPD3135	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD506	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD4793	Discontinued
0.6706	Remote Similarity	NPD675	Discontinued
0.6699	Remote Similarity	NPD2895	Discontinued
0.6699	Remote Similarity	NPD3093	Approved
0.6698	Remote Similarity	NPD4803	Discontinued
0.6667	Remote Similarity	NPD6330	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7798	Approved
0.6637	Remote Similarity	NPD6010	Discontinued
0.6637	Remote Similarity	NPD7077	Approved
0.6637	Remote Similarity	NPD7076	Approved
0.6636	Remote Similarity	NPD5700	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD226	Approved
0.661	Remote Similarity	NPD4879	Approved
0.6596	Remote Similarity	NPD9490	Approved
0.6593	Remote Similarity	NPD4058	Approved
0.6581	Remote Similarity	NPD1651	Approved
0.6552	Remote Similarity	NPD6065	Approved
0.6542	Remote Similarity	NPD2171	Approved
0.6532	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD7008	Discontinued
0.6526	Remote Similarity	NPD3979	Approved
0.6526	Remote Similarity	NPD3904	Approved
0.6526	Remote Similarity	NPD3903	Approved
0.6526	Remote Similarity	NPD3981	Approved
0.6514	Remote Similarity	NPD1677	Discontinued
0.6514	Remote Similarity	NPD2197	Approved
0.6514	Remote Similarity	NPD2192	Approved
0.6504	Remote Similarity	NPD7084	Phase 3
0.6495	Remote Similarity	NPD9491	Approved
0.6495	Remote Similarity	NPD4635	Approved
0.6465	Remote Similarity	NPD3099	Discontinued
0.646	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD5630	Phase 1
0.6435	Remote Similarity	NPD2629	Approved
0.6429	Remote Similarity	NPD8032	Phase 2
0.6429	Remote Similarity	NPD7961	Discontinued
0.6429	Remote Similarity	NPD3646	Clinical (unspecified phase)
0.6422	Remote Similarity	NPD2577	Clinical (unspecified phase)
0.6415	Remote Similarity	NPD4813	Approved
0.6415	Remote Similarity	NPD4263	Approved
0.6413	Remote Similarity	NPD4687	Approved
0.6408	Remote Similarity	NPD4407	Approved
0.6408	Remote Similarity	NPD4408	Approved
0.6408	Remote Similarity	NPD4405	Approved
0.6404	Remote Similarity	NPD3621	Clinical (unspecified phase)
0.6381	Remote Similarity	NPD5206	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD3643	Approved
0.6372	Remote Similarity	NPD3644	Approved
0.6372	Remote Similarity	NPD3642	Approved
0.6364	Remote Similarity	NPD3880	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD1766	Approved
0.6364	Remote Similarity	NPD4878	Approved
0.6364	Remote Similarity	NPD1763	Approved
0.6364	Remote Similarity	NPD1765	Approved
0.6364	Remote Similarity	NPD1761	Approved
0.6364	Remote Similarity	NPD1767	Approved
0.6355	Remote Similarity	NPD742	Approved
0.6333	Remote Similarity	NPD4137	Phase 3
0.6333	Remote Similarity	NPD9497	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD5288	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD1100	Approved
0.6321	Remote Similarity	NPD2487	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD1099	Approved
0.632	Remote Similarity	NPD7055	Discontinued
0.63	Remote Similarity	NPD4636	Approved
0.63	Remote Similarity	NPD4406	Approved
0.63	Remote Similarity	NPD4409	Approved
0.6299	Remote Similarity	NPD6663	Approved
0.6293	Remote Similarity	NPD4766	Approved
0.6293	Remote Similarity	NPD3867	Phase 2
0.6293	Remote Similarity	NPD2319	Discontinued
0.6289	Remote Similarity	NPD3035	Approved
0.6283	Remote Similarity	NPD1317	Discontinued
0.6281	Remote Similarity	NPD1281	Approved
0.6271	Remote Similarity	NPD5990	Approved
0.6271	Remote Similarity	NPD5991	Approved
0.627	Remote Similarity	NPD2754	Discontinued
0.6264	Remote Similarity	NPD4691	Approved
0.6264	Remote Similarity	NPD4747	Approved
0.6263	Remote Similarity	NPD3429	Approved
0.6263	Remote Similarity	NPD3427	Approved
0.6262	Remote Similarity	NPD5832	Phase 3
0.6262	Remote Similarity	NPD466	Approved
0.625	Remote Similarity	NPD2342	Discontinued
0.624	Remote Similarity	NPD5736	Approved
0.6239	Remote Similarity	NPD4198	Discontinued
0.6238	Remote Similarity	NPD3426	Approved
0.6238	Remote Similarity	NPD3428	Approved
0.6237	Remote Similarity	NPD5733	Approved
0.623	Remote Similarity	NPD3972	Approved
0.6228	Remote Similarity	NPD5927	Discontinued
0.6228	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6224	Remote Similarity	NPD4170	Approved
0.6224	Remote Similarity	NPD4701	Clinical (unspecified phase)
0.6224	Remote Similarity	NPD4169	Approved
0.622	Remote Similarity	NPD6766	Clinical (unspecified phase)
0.6216	Remote Similarity	NPD5048	Discontinued
0.6216	Remote Similarity	NPD1018	Approved
0.6214	Remote Similarity	NPD3346	Approved
0.6214	Remote Similarity	NPD3344	Approved
0.6198	Remote Similarity	NPD3881	Discontinued
0.6196	Remote Similarity	NPD5276	Approved
0.619	Remote Similarity	NPD4545	Approved
0.619	Remote Similarity	NPD4542	Approved
0.6186	Remote Similarity	NPD4574	Approved
0.6186	Remote Similarity	NPD4576	Approved
0.6182	Remote Similarity	NPD6647	Phase 2
0.6176	Remote Similarity	NPD3345	Approved
0.6176	Remote Similarity	NPD5675	Discontinued
0.6176	Remote Similarity	NPD1101	Approved
0.6174	Remote Similarity	NPD2124	Approved
0.6162	Remote Similarity	NPD2001	Discontinued
0.6154	Remote Similarity	NPD3551	Approved
0.6154	Remote Similarity	NPD1673	Approved
0.6148	Remote Similarity	NPD6287	Discontinued
0.6148	Remote Similarity	NPD1201	Approved
0.6148	Remote Similarity	NPD5618	Discontinued
0.614	Remote Similarity	NPD1752	Approved
0.614	Remote Similarity	NPD1756	Approved
0.614	Remote Similarity	NPD4233	Approved
0.614	Remote Similarity	NPD4234	Approved
0.6132	Remote Similarity	NPD3772	Phase 3

Structure

NPC298115 OpenBabel07101718232D 21 23 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 -0.5000 -0.8660 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 2.5000 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 0.8660 1.5000 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 -3.4641 2.0000 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 -0.8660 0.5000 0.0000 C 0 0 1 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 6 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 20 5 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	21632828
ChEMBL	CHEMBL560822
ZINC

Physicochemical Properties

Molecular Weight:	284.21
ALogP:	1.7798
MLogP:	3.55
XLogP:	7.326
# Rotatable Bonds:	6
Polar Surface Area:	17.07
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	21

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