NPASS Natural Product

Natural Product: NPC329692

Natural Product ID:	NPC329692
Common Name:	Pacovatinin A
IUPAC Name:	(4Z)-4-[2-[(3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
Synonyms:	Pacovatinin A
Molecular Formula:	C20H30O3
Standard InCHIKey:	PNIXSRYDZHWMFH-VTLCFXCSSA-N
Standard InCHI:	InChI=1S/C20H30O3/c1-13-15(7-6-14-10-18(22)23-12-14)20(4)9-5-8-19(2,3)17(20)11-16(13)21/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6-/t15?,16-,17-,20+/m0/s1
Canonical SMILES:	O=C1OC/C(=CCC2C(=C)[C@@H](O)C[C@@H]3[C@]2(C)CCCC3(C)C)/C1
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
NPO10066	Renealmia exaltata	Species	Zingiberaceae	Eukaryota	Seeds			PMID[11520240]
NPO25518	Hedychium coronarium	Species	Zingiberaceae	Eukaryota	Rhizomes			PMID[21106458]

Biological Activity

Activity Type	# Activity
GI50	4
IC50	2
Others	4

Activity Type	# Activity
Cell Line	10

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	44700	nM	15686916
NPT81	Cell Line	A549	Homo sapiens	GI50	=	15100	nM	19959366
NPT81	Cell Line	A549	Homo sapiens	LC50	=	36200	nM	23145884
NPT165	Cell Line	HeLa	Homo sapiens	LC50	=	80700	nM	PubChem BioAssay data set
NPT137	Cell Line	L1210	Mus musculus	IC50	=	3.2	ug/ml	10560729
NPT91	Cell Line	KB	Homo sapiens	IC50	=	9.8	ug/ml	10560729
NPT165	Cell Line	HeLa	Homo sapiens	GI50	=	62100	nM	16989536
NPT83	Cell Line	MCF7	Homo sapiens	LC50	=	55600	nM	19748786
NPT136	Cell Line	SK-N-SH	Homo sapiens	LC50	=	59900	nM	16933872
NPT136	Cell Line	SK-N-SH	Homo sapiens	GI50	=	54800	nM	19805559

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 NPC329692 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	104
0.1-0.2	571
0.2-0.3	2359
0.3-0.4	5039
0.4-0.5	11062
0.5-0.6	4549
0.6-0.7	5046
0.7-0.8	2010
0.8-0.85	124
0.85-0.9	21
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9639	High Similarity	NPC50488
0.9639	High Similarity	NPC474396
0.9195	High Similarity	NPC57117
0.9186	High Similarity	NPC72845
0.8929	High Similarity	NPC476602
0.8889	High Similarity	NPC474343
0.8851	High Similarity	NPC182136
0.8791	High Similarity	NPC159763
0.8791	High Similarity	NPC124512
0.8791	High Similarity	NPC278386
0.8721	High Similarity	NPC166857
0.8706	High Similarity	NPC52628
0.869	High Similarity	NPC311070
0.8681	High Similarity	NPC73911
0.8636	High Similarity	NPC221111
0.8636	High Similarity	NPC280149
0.8636	High Similarity	NPC78973
0.8636	High Similarity	NPC310479
0.8605	High Similarity	NPC131813
0.8587	High Similarity	NPC473154
0.8556	High Similarity	NPC250075
0.8539	High Similarity	NPC186363
0.8539	High Similarity	NPC472811
0.8539	High Similarity	NPC233345
0.8506	High Similarity	NPC181103
0.8471	Intermediate Similarity	NPC470948
0.8462	Intermediate Similarity	NPC183012
0.8452	Intermediate Similarity	NPC159148
0.8444	Intermediate Similarity	NPC472812
0.8444	Intermediate Similarity	NPC139692
0.8444	Intermediate Similarity	NPC205034
0.8444	Intermediate Similarity	NPC53555
0.8444	Intermediate Similarity	NPC162615
0.8444	Intermediate Similarity	NPC152778
0.8434	Intermediate Similarity	NPC242767
0.8427	Intermediate Similarity	NPC158488
0.8427	Intermediate Similarity	NPC232202
0.8421	Intermediate Similarity	NPC476237
0.8404	Intermediate Similarity	NPC303559
0.8391	Intermediate Similarity	NPC250981
0.8391	Intermediate Similarity	NPC6979
0.8372	Intermediate Similarity	NPC102048
0.8372	Intermediate Similarity	NPC96055
0.837	Intermediate Similarity	NPC134072
0.837	Intermediate Similarity	NPC234993
0.837	Intermediate Similarity	NPC473153
0.837	Intermediate Similarity	NPC242848
0.8353	Intermediate Similarity	NPC155521
0.8352	Intermediate Similarity	NPC470255
0.8333	Intermediate Similarity	NPC472814
0.8333	Intermediate Similarity	NPC177037
0.8333	Intermediate Similarity	NPC281880
0.8333	Intermediate Similarity	NPC49420
0.8315	Intermediate Similarity	NPC79027
0.8295	Intermediate Similarity	NPC473891
0.8295	Intermediate Similarity	NPC312561
0.8295	Intermediate Similarity	NPC305029
0.8276	Intermediate Similarity	NPC86316
0.8276	Intermediate Similarity	NPC106416
0.8276	Intermediate Similarity	NPC35933
0.8276	Intermediate Similarity	NPC30984
0.8276	Intermediate Similarity	NPC329738
0.8256	Intermediate Similarity	NPC42476
0.8242	Intermediate Similarity	NPC99653
0.8235	Intermediate Similarity	NPC142163
0.8235	Intermediate Similarity	NPC229584
0.8235	Intermediate Similarity	NPC170303
0.8235	Intermediate Similarity	NPC14203
0.8229	Intermediate Similarity	NPC36688
0.8214	Intermediate Similarity	NPC100906
0.8202	Intermediate Similarity	NPC477128
0.8202	Intermediate Similarity	NPC472809
0.8202	Intermediate Similarity	NPC472810
0.8202	Intermediate Similarity	NPC277771
0.8193	Intermediate Similarity	NPC283619
0.8193	Intermediate Similarity	NPC189206
0.8191	Intermediate Similarity	NPC234617
0.8191	Intermediate Similarity	NPC124703
0.8182	Intermediate Similarity	NPC202394
0.8182	Intermediate Similarity	NPC82979
0.8182	Intermediate Similarity	NPC473226
0.8182	Intermediate Similarity	NPC85698
0.8172	Intermediate Similarity	NPC16967
0.8163	Intermediate Similarity	NPC301666
0.8161	Intermediate Similarity	NPC139566
0.8152	Intermediate Similarity	NPC191521
0.814	Intermediate Similarity	NPC178676
0.8132	Intermediate Similarity	NPC234335
0.8132	Intermediate Similarity	NPC124374
0.8132	Intermediate Similarity	NPC329842
0.8132	Intermediate Similarity	NPC477574
0.8125	Intermediate Similarity	NPC476081
0.8125	Intermediate Similarity	NPC273005
0.8125	Intermediate Similarity	NPC31058
0.8125	Intermediate Similarity	NPC469606
0.8118	Intermediate Similarity	NPC195424
0.8118	Intermediate Similarity	NPC10636
0.8118	Intermediate Similarity	NPC469802
0.8111	Intermediate Similarity	NPC168131
0.8111	Intermediate Similarity	NPC246028
0.8111	Intermediate Similarity	NPC116620
0.8111	Intermediate Similarity	NPC473647
0.8105	Intermediate Similarity	NPC251680
0.8105	Intermediate Similarity	NPC476303
0.8105	Intermediate Similarity	NPC47024
0.8095	Intermediate Similarity	NPC239098
0.8095	Intermediate Similarity	NPC35574
0.809	Intermediate Similarity	NPC470012
0.8085	Intermediate Similarity	NPC254496
0.8085	Intermediate Similarity	NPC253826
0.8068	Intermediate Similarity	NPC471795
0.8068	Intermediate Similarity	NPC217394
0.8068	Intermediate Similarity	NPC65661
0.8065	Intermediate Similarity	NPC276110
0.8065	Intermediate Similarity	NPC472441
0.8061	Intermediate Similarity	NPC127609
0.8046	Intermediate Similarity	NPC472377
0.8046	Intermediate Similarity	NPC312480
0.8046	Intermediate Similarity	NPC79945
0.8046	Intermediate Similarity	NPC23748
0.8046	Intermediate Similarity	NPC476927
0.8043	Intermediate Similarity	NPC474436
0.8043	Intermediate Similarity	NPC63118
0.8043	Intermediate Similarity	NPC470224
0.8043	Intermediate Similarity	NPC115021
0.8043	Intermediate Similarity	NPC472303
0.8043	Intermediate Similarity	NPC49776
0.8041	Intermediate Similarity	NPC120321
0.8023	Intermediate Similarity	NPC223330
0.8023	Intermediate Similarity	NPC473420
0.8023	Intermediate Similarity	NPC209318
0.8022	Intermediate Similarity	NPC253186
0.8022	Intermediate Similarity	NPC220216
0.8022	Intermediate Similarity	NPC51486
0.8022	Intermediate Similarity	NPC477782
0.8022	Intermediate Similarity	NPC48732
0.8022	Intermediate Similarity	NPC232426
0.8022	Intermediate Similarity	NPC38952
0.8022	Intermediate Similarity	NPC281942
0.8021	Intermediate Similarity	NPC235142
0.8021	Intermediate Similarity	NPC81530
0.8	Intermediate Similarity	NPC316598
0.8	Intermediate Similarity	NPC216478
0.8	Intermediate Similarity	NPC104560
0.8	Intermediate Similarity	NPC474440
0.8	Intermediate Similarity	NPC23364
0.8	Intermediate Similarity	NPC218107
0.8	Intermediate Similarity	NPC89128
0.8	Intermediate Similarity	NPC478056
0.798	Intermediate Similarity	NPC475176
0.798	Intermediate Similarity	NPC67321
0.798	Intermediate Similarity	NPC110496
0.798	Intermediate Similarity	NPC187435
0.7979	Intermediate Similarity	NPC154526
0.7979	Intermediate Similarity	NPC472363
0.7979	Intermediate Similarity	NPC472362
0.7979	Intermediate Similarity	NPC165632
0.7978	Intermediate Similarity	NPC185638
0.7978	Intermediate Similarity	NPC325594
0.7978	Intermediate Similarity	NPC9231
0.7978	Intermediate Similarity	NPC477920
0.7978	Intermediate Similarity	NPC474970
0.7978	Intermediate Similarity	NPC471219
0.7957	Intermediate Similarity	NPC91010
0.7957	Intermediate Similarity	NPC105490
0.7957	Intermediate Similarity	NPC24861
0.7957	Intermediate Similarity	NPC469697
0.7957	Intermediate Similarity	NPC471720
0.7955	Intermediate Similarity	NPC306951
0.7955	Intermediate Similarity	NPC295799
0.7955	Intermediate Similarity	NPC32223
0.7955	Intermediate Similarity	NPC97505
0.7938	Intermediate Similarity	NPC32577
0.7938	Intermediate Similarity	NPC114540
0.7938	Intermediate Similarity	NPC136289
0.7938	Intermediate Similarity	NPC238397
0.7938	Intermediate Similarity	NPC471363
0.7938	Intermediate Similarity	NPC155332
0.7935	Intermediate Similarity	NPC477783
0.7935	Intermediate Similarity	NPC177641
0.7935	Intermediate Similarity	NPC141831
0.7935	Intermediate Similarity	NPC289479
0.7931	Intermediate Similarity	NPC123880
0.7931	Intermediate Similarity	NPC256112
0.7931	Intermediate Similarity	NPC2524
0.7931	Intermediate Similarity	NPC226988
0.7931	Intermediate Similarity	NPC471218
0.7931	Intermediate Similarity	NPC471159
0.7917	Intermediate Similarity	NPC228251
0.7917	Intermediate Similarity	NPC117685
0.7917	Intermediate Similarity	NPC472644
0.7917	Intermediate Similarity	NPC477968
0.7917	Intermediate Similarity	NPC477972
0.7917	Intermediate Similarity	NPC161527
0.7917	Intermediate Similarity	NPC476767
0.7917	Intermediate Similarity	NPC38855
0.7917	Intermediate Similarity	NPC474012
0.7917	Intermediate Similarity	NPC219285
0.7917	Intermediate Similarity	NPC477971
0.7917	Intermediate Similarity	NPC266955

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC329692 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	114
0.1-0.2	927
0.2-0.3	3329
0.3-0.4	2871
0.4-0.5	1279
0.5-0.6	344
0.6-0.7	255
0.7-0.8	38
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8791	High Similarity	NPD4225	Approved
0.8105	Intermediate Similarity	NPD7640	Approved
0.8105	Intermediate Similarity	NPD7639	Approved
0.8	Intermediate Similarity	NPD7638	Approved
0.7727	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.766	Intermediate Similarity	NPD6399	Phase 3
0.7553	Intermediate Similarity	NPD7637	Suspended
0.7528	Intermediate Similarity	NPD3667	Approved
0.7473	Intermediate Similarity	NPD1694	Approved
0.74	Intermediate Similarity	NPD7632	Discontinued
0.7391	Intermediate Similarity	NPD3618	Phase 1
0.7363	Intermediate Similarity	NPD4786	Approved
0.7315	Intermediate Similarity	NPD7115	Discovery
0.7241	Intermediate Similarity	NPD3701	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD7748	Approved
0.7188	Intermediate Similarity	NPD7515	Phase 2
0.7174	Intermediate Similarity	NPD6400	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD7902	Approved
0.7158	Intermediate Similarity	NPD6051	Approved
0.7126	Intermediate Similarity	NPD7339	Approved
0.7126	Intermediate Similarity	NPD8264	Approved
0.7126	Intermediate Similarity	NPD6942	Approved
0.7113	Intermediate Similarity	NPD5779	Approved
0.7113	Intermediate Similarity	NPD5778	Approved
0.7097	Intermediate Similarity	NPD6082	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD5785	Approved
0.7065	Intermediate Similarity	NPD6695	Phase 3
0.7048	Intermediate Similarity	NPD6686	Approved
0.7021	Intermediate Similarity	NPD7521	Approved
0.7021	Intermediate Similarity	NPD7334	Approved
0.7021	Intermediate Similarity	NPD7146	Approved
0.7021	Intermediate Similarity	NPD6684	Approved
0.7021	Intermediate Similarity	NPD6409	Approved
0.7021	Intermediate Similarity	NPD5330	Approved
0.7011	Intermediate Similarity	NPD6926	Approved
0.7011	Intermediate Similarity	NPD6924	Approved
0.701	Intermediate Similarity	NPD8035	Phase 2
0.701	Intermediate Similarity	NPD8034	Phase 2
0.701	Intermediate Similarity	NPD6411	Approved
0.7	Intermediate Similarity	NPD7645	Phase 2
0.7	Intermediate Similarity	NPD6929	Approved
0.6989	Remote Similarity	NPD3133	Approved
0.6989	Remote Similarity	NPD3665	Phase 1
0.6989	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD3666	Approved
0.6979	Remote Similarity	NPD5328	Approved
0.697	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6930	Phase 2
0.6923	Remote Similarity	NPD7525	Registered
0.6923	Remote Similarity	NPD6931	Approved
0.6923	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD7322	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD7154	Phase 3
0.6882	Remote Similarity	NPD5362	Discontinued
0.6875	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6903	Approved
0.6869	Remote Similarity	NPD7900	Approved
0.6869	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD6402	Approved
0.6857	Remote Similarity	NPD7128	Approved
0.6857	Remote Similarity	NPD6675	Approved
0.6857	Remote Similarity	NPD5739	Approved
0.6854	Remote Similarity	NPD6933	Approved
0.6837	Remote Similarity	NPD6079	Approved
0.6832	Remote Similarity	NPD6084	Phase 2
0.6832	Remote Similarity	NPD6083	Phase 2
0.6822	Remote Similarity	NPD6373	Approved
0.6822	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD6372	Approved
0.6809	Remote Similarity	NPD3668	Phase 3
0.6804	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD6101	Approved
0.6796	Remote Similarity	NPD5344	Discontinued
0.6792	Remote Similarity	NPD5701	Approved
0.6792	Remote Similarity	NPD5697	Approved
0.6782	Remote Similarity	NPD7152	Approved
0.6782	Remote Similarity	NPD7151	Approved
0.6782	Remote Similarity	NPD7150	Approved
0.6778	Remote Similarity	NPD5776	Phase 2
0.6778	Remote Similarity	NPD6925	Approved
0.6774	Remote Similarity	NPD4270	Approved
0.6774	Remote Similarity	NPD4269	Approved
0.6771	Remote Similarity	NPD7750	Discontinued
0.6771	Remote Similarity	NPD7524	Approved
0.6768	Remote Similarity	NPD4202	Approved
0.6765	Remote Similarity	NPD5696	Approved
0.6759	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD6922	Approved
0.6744	Remote Similarity	NPD6923	Approved
0.6742	Remote Similarity	NPD8039	Approved
0.6739	Remote Similarity	NPD7332	Phase 2
0.6739	Remote Similarity	NPD4819	Approved
0.6739	Remote Similarity	NPD4821	Approved
0.6739	Remote Similarity	NPD4820	Approved
0.6739	Remote Similarity	NPD7514	Phase 3
0.6739	Remote Similarity	NPD4822	Approved
0.6739	Remote Similarity	NPD7509	Discontinued
0.6733	Remote Similarity	NPD4697	Phase 3
0.6729	Remote Similarity	NPD6011	Approved
0.6729	Remote Similarity	NPD6881	Approved
0.6729	Remote Similarity	NPD6899	Approved
0.6729	Remote Similarity	NPD7320	Approved
0.6703	Remote Similarity	NPD7145	Approved
0.6703	Remote Similarity	NPD4271	Approved
0.6703	Remote Similarity	NPD4268	Approved
0.6702	Remote Similarity	NPD5331	Approved
0.6702	Remote Similarity	NPD5332	Approved
0.6701	Remote Similarity	NPD5737	Approved
0.6701	Remote Similarity	NPD6672	Approved
0.6698	Remote Similarity	NPD6008	Approved
0.6697	Remote Similarity	NPD6650	Approved
0.6697	Remote Similarity	NPD6649	Approved
0.6667	Remote Similarity	NPD5786	Approved
0.6667	Remote Similarity	NPD7144	Approved
0.6667	Remote Similarity	NPD7143	Approved
0.6667	Remote Similarity	NPD4790	Discontinued
0.6667	Remote Similarity	NPD6014	Approved
0.6667	Remote Similarity	NPD6012	Approved
0.6667	Remote Similarity	NPD4623	Approved
0.6667	Remote Similarity	NPD5279	Phase 3
0.6667	Remote Similarity	NPD6013	Approved
0.6667	Remote Similarity	NPD4249	Approved
0.6667	Remote Similarity	NPD4519	Discontinued
0.6667	Remote Similarity	NPD6902	Approved
0.6667	Remote Similarity	NPD5693	Phase 1
0.6634	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD5695	Phase 3
0.6606	Remote Similarity	NPD7102	Approved
0.6606	Remote Similarity	NPD6883	Approved
0.6606	Remote Similarity	NPD7290	Approved
0.6602	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6598	Remote Similarity	NPD4250	Approved
0.6598	Remote Similarity	NPD4251	Approved
0.6598	Remote Similarity	NPD3573	Approved
0.6571	Remote Similarity	NPD5211	Phase 2
0.6569	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6569	Remote Similarity	NPD5221	Approved
0.6569	Remote Similarity	NPD5222	Approved
0.6566	Remote Similarity	NPD46	Approved
0.6566	Remote Similarity	NPD6698	Approved
0.6562	Remote Similarity	NPD1696	Phase 3
0.6562	Remote Similarity	NPD6893	Approved
0.6562	Remote Similarity	NPD5363	Approved
0.6559	Remote Similarity	NPD4695	Discontinued
0.6559	Remote Similarity	NPD4252	Approved
0.6545	Remote Similarity	NPD6847	Approved
0.6545	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD8130	Phase 1
0.6545	Remote Similarity	NPD6869	Approved
0.6545	Remote Similarity	NPD6617	Approved
0.6538	Remote Similarity	NPD6648	Approved
0.6535	Remote Similarity	NPD6001	Approved
0.6505	Remote Similarity	NPD5173	Approved
0.6505	Remote Similarity	NPD4755	Approved
0.65	Remote Similarity	NPD7087	Discontinued
0.6495	Remote Similarity	NPD6098	Approved
0.6491	Remote Similarity	NPD7328	Approved
0.6491	Remote Similarity	NPD7327	Approved
0.6489	Remote Similarity	NPD6898	Phase 1
0.6489	Remote Similarity	NPD5369	Approved
0.6486	Remote Similarity	NPD8297	Approved
0.6486	Remote Similarity	NPD6882	Approved
0.6481	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.6466	Remote Similarity	NPD8033	Approved
0.6465	Remote Similarity	NPD4753	Phase 2
0.6455	Remote Similarity	NPD6371	Approved
0.6449	Remote Similarity	NPD5141	Approved
0.6444	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6435	Remote Similarity	NPD7516	Approved
0.6422	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6421	Remote Similarity	NPD4221	Approved
0.6421	Remote Similarity	NPD5209	Approved
0.6421	Remote Similarity	NPD4223	Phase 3
0.6413	Remote Similarity	NPD6932	Approved
0.6408	Remote Similarity	NPD4792	Clinical (unspecified phase)
0.64	Remote Similarity	NPD5207	Approved
0.64	Remote Similarity	NPD7838	Discovery
0.6396	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6387	Remote Similarity	NPD7507	Approved
0.6383	Remote Similarity	NPD4748	Discontinued
0.6381	Remote Similarity	NPD5285	Approved
0.6381	Remote Similarity	NPD5286	Approved
0.6381	Remote Similarity	NPD4700	Approved
0.6381	Remote Similarity	NPD4696	Approved
0.6379	Remote Similarity	NPD8294	Approved
0.6379	Remote Similarity	NPD8377	Approved
0.6364	Remote Similarity	NPD5208	Approved
0.6353	Remote Similarity	NPD5325	Clinical (unspecified phase)
0.6339	Remote Similarity	NPD6053	Discontinued
0.6337	Remote Similarity	NPD5284	Approved
0.6337	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.6337	Remote Similarity	NPD5281	Approved
0.6327	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6325	Remote Similarity	NPD8335	Approved
0.6325	Remote Similarity	NPD8379	Approved
0.6325	Remote Similarity	NPD8296	Approved

Structure

NPC329692 OpenBabel07101718312D 23 25 0 0 1 0 0 0 0 0999 V2000 4.5468 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -5.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -1.7024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4128 -1.7024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5468 -3.2024 0.0000 C 0 0 1 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 4.5468 -4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -2.7024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2788 -1.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 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 14 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 1 0 0 0 17 19 1 0 0 0 0 17 20 1 1 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 4 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	52946130
ChEMBL	CHEMBL1288185
ZINC

Physicochemical Properties

Molecular Weight:	318.22
ALogP:	1.3081
MLogP:	3.33
XLogP:	4.511
# Rotatable Bonds:	6
Polar Surface Area:	46.53
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	23

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