NPASS Natural Product

Natural Product: NPC81630

Natural Product ID:	NPC81630
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H26O4
Standard InCHIKey:	DIJWCRKTZVUBDY-PHJMNMFVSA-N
Standard InCHI:	InChI=1S/C20H26O4/c1-18(2)6-4-7-19(3)13(18)5-8-20-14(19)9-12-15(16(20)24-20)11(10-21)17(22)23-12/h9,13-14,16,21H,4-8,10H2,1-3H3/t13-,14+,16-,19-,20+/m1/s1
Canonical SMILES:	OCC1=C2C(=C[C@@H]3[C@]4([C@@H]2O4)CC[C@H]2[C@@]3(C)CCCC2(C)C)OC1=O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO19676	Lunulatae herba	NA	NA	NA		TCMSP*
NPO16205	Euphorbia fischeriana	Species	Euphorbiaceae	Eukaryota	Whole Plants	PMID[21534540]
NPO299	Euphorbia ebracteolata	Species	Euphorbiaceae	Eukaryota		TM-MC*
NPO16205	Euphorbia fischeriana	Species	Euphorbiaceae	Eukaryota		TM-MC*
NPO8770	Euphorbia wallichii	Species	Euphorbiaceae	Eukaryota		TCMID*

Biological Activity

Activity Type	# Activity
GI50	51

Activity Type	# Activity
Cell Line	51

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	14028.14	nM	PubChem BioAssay data set
NPT368	Cell Line	SN12C	Homo sapiens	GI50	12941.96	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50	29174.27	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	17538.81	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	15381.55	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50	11721.95	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50	18407.72	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	15523.87	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	1101.54	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50	21428.91	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50	27164.39	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	17298.16	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	15848.93	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	25585.86	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50	24434.31	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	9705.1	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	31117.16	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	13614.45	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50	25234.81	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	18923.44	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50	11939.88	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	10069.32	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	19724.23	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50	15776.11	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	21134.89	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	19230.92	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50	21978.6	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	22803.42	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	18923.44	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50	10423.17	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	30478.95	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	1438.8	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	14421.15	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50	13899.53	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	15170.5	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50	26363.31	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	14927.94	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	20558.91	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	18238.96	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	13489.63	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	18793.17	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50	16943.38	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	20464.45	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	5675.45	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50	14288.94	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	18155.16	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	13995.87	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	15667.51	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	16634.13	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	19906.73	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	16481.62	nM	PubChem BioAssay data set

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 NPC81630 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	149
0.1-0.2	780
0.2-0.3	2541
0.3-0.4	4220
0.4-0.5	10141
0.5-0.6	7062
0.6-0.7	4813
0.7-0.8	1138
0.8-0.85	42
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9175	High Similarity	NPC260796
0.8614	High Similarity	NPC278673
0.85	High Similarity	NPC111273
0.8491	Intermediate Similarity	NPC50124
0.8476	Intermediate Similarity	NPC471206
0.8469	Intermediate Similarity	NPC280149
0.8469	Intermediate Similarity	NPC221111
0.8462	Intermediate Similarity	NPC471938
0.8416	Intermediate Similarity	NPC16967
0.84	Intermediate Similarity	NPC191521
0.8381	Intermediate Similarity	NPC471937
0.8365	Intermediate Similarity	NPC109195
0.8365	Intermediate Similarity	NPC475038
0.8365	Intermediate Similarity	NPC471914
0.835	Intermediate Similarity	NPC16601
0.8317	Intermediate Similarity	NPC276110
0.8302	Intermediate Similarity	NPC34768
0.83	Intermediate Similarity	NPC162615
0.83	Intermediate Similarity	NPC205034
0.83	Intermediate Similarity	NPC152778
0.8286	Intermediate Similarity	NPC474822
0.8283	Intermediate Similarity	NPC78973
0.8182	Intermediate Similarity	NPC42658
0.8173	Intermediate Similarity	NPC38855
0.8173	Intermediate Similarity	NPC474012
0.8173	Intermediate Similarity	NPC476299
0.8165	Intermediate Similarity	NPC478209
0.8142	Intermediate Similarity	NPC478205
0.8142	Intermediate Similarity	NPC478206
0.8142	Intermediate Similarity	NPC108581
0.8137	Intermediate Similarity	NPC471915
0.8137	Intermediate Similarity	NPC472441
0.8113	Intermediate Similarity	NPC45897
0.81	Intermediate Similarity	NPC310479
0.81	Intermediate Similarity	NPC182136
0.8081	Intermediate Similarity	NPC93411
0.8061	Intermediate Similarity	NPC131813
0.8058	Intermediate Similarity	NPC165632
0.8058	Intermediate Similarity	NPC242848
0.8058	Intermediate Similarity	NPC473153
0.8056	Intermediate Similarity	NPC179380
0.8056	Intermediate Similarity	NPC475074
0.8053	Intermediate Similarity	NPC478204
0.8039	Intermediate Similarity	NPC105490
0.8019	Intermediate Similarity	NPC476081
0.7982	Intermediate Similarity	NPC181994
0.7946	Intermediate Similarity	NPC171126
0.7946	Intermediate Similarity	NPC122056
0.7946	Intermediate Similarity	NPC478212
0.7944	Intermediate Similarity	NPC23584
0.7941	Intermediate Similarity	NPC53555
0.7941	Intermediate Similarity	NPC7349
0.7941	Intermediate Similarity	NPC472641
0.7941	Intermediate Similarity	NPC472812
0.7941	Intermediate Similarity	NPC472640
0.7925	Intermediate Similarity	NPC11974
0.7921	Intermediate Similarity	NPC472642
0.7909	Intermediate Similarity	NPC299590
0.7909	Intermediate Similarity	NPC75389
0.7909	Intermediate Similarity	NPC228477
0.7909	Intermediate Similarity	NPC137911
0.7905	Intermediate Similarity	NPC474440
0.7905	Intermediate Similarity	NPC275086
0.7905	Intermediate Similarity	NPC124512
0.7905	Intermediate Similarity	NPC159763
0.7905	Intermediate Similarity	NPC316598
0.7905	Intermediate Similarity	NPC325229
0.7905	Intermediate Similarity	NPC278386
0.7895	Intermediate Similarity	NPC469684
0.7895	Intermediate Similarity	NPC53396
0.7895	Intermediate Similarity	NPC98249
0.789	Intermediate Similarity	NPC302788
0.789	Intermediate Similarity	NPC67321
0.789	Intermediate Similarity	NPC43063
0.789	Intermediate Similarity	NPC471205
0.789	Intermediate Similarity	NPC187435
0.789	Intermediate Similarity	NPC79298
0.7885	Intermediate Similarity	NPC194132
0.7885	Intermediate Similarity	NPC209297
0.7885	Intermediate Similarity	NPC190713
0.7885	Intermediate Similarity	NPC475380
0.7864	Intermediate Similarity	NPC470255
0.7864	Intermediate Similarity	NPC140277
0.7857	Intermediate Similarity	NPC44537
0.785	Intermediate Similarity	NPC11956
0.785	Intermediate Similarity	NPC472552
0.7843	Intermediate Similarity	NPC472811
0.7843	Intermediate Similarity	NPC72845
0.7843	Intermediate Similarity	NPC78594
0.7843	Intermediate Similarity	NPC329842
0.7838	Intermediate Similarity	NPC12795
0.7838	Intermediate Similarity	NPC177047
0.783	Intermediate Similarity	NPC117685
0.783	Intermediate Similarity	NPC324841
0.7826	Intermediate Similarity	NPC709
0.7826	Intermediate Similarity	NPC284707
0.7826	Intermediate Similarity	NPC50774
0.7822	Intermediate Similarity	NPC16265
0.7818	Intermediate Similarity	NPC90946
0.7818	Intermediate Similarity	NPC275060
0.7818	Intermediate Similarity	NPC300614
0.781	Intermediate Similarity	NPC205143
0.781	Intermediate Similarity	NPC121402
0.781	Intermediate Similarity	NPC73911
0.781	Intermediate Similarity	NPC151681
0.781	Intermediate Similarity	NPC132753
0.781	Intermediate Similarity	NPC99726
0.781	Intermediate Similarity	NPC287668
0.781	Intermediate Similarity	NPC475446
0.781	Intermediate Similarity	NPC51499
0.781	Intermediate Similarity	NPC53844
0.781	Intermediate Similarity	NPC175351
0.781	Intermediate Similarity	NPC224356
0.781	Intermediate Similarity	NPC141401
0.781	Intermediate Similarity	NPC311241
0.781	Intermediate Similarity	NPC199099
0.781	Intermediate Similarity	NPC100912
0.78	Intermediate Similarity	NPC166857
0.7798	Intermediate Similarity	NPC295843
0.7798	Intermediate Similarity	NPC266570
0.7798	Intermediate Similarity	NPC477090
0.7798	Intermediate Similarity	NPC478208
0.7798	Intermediate Similarity	NPC478052
0.7788	Intermediate Similarity	NPC476519
0.7788	Intermediate Similarity	NPC475966
0.7778	Intermediate Similarity	NPC159533
0.7778	Intermediate Similarity	NPC120321
0.7778	Intermediate Similarity	NPC329345
0.7778	Intermediate Similarity	NPC475526
0.7778	Intermediate Similarity	NPC297617
0.7778	Intermediate Similarity	NPC473283
0.7768	Intermediate Similarity	NPC469656
0.7768	Intermediate Similarity	NPC474846
0.7768	Intermediate Similarity	NPC469655
0.7768	Intermediate Similarity	NPC474315
0.7767	Intermediate Similarity	NPC472954
0.7767	Intermediate Similarity	NPC110022
0.7767	Intermediate Similarity	NPC115021
0.7767	Intermediate Similarity	NPC139692
0.7759	Intermediate Similarity	NPC35171
0.7759	Intermediate Similarity	NPC213761
0.7757	Intermediate Similarity	NPC244456
0.7757	Intermediate Similarity	NPC472554
0.7757	Intermediate Similarity	NPC469657
0.7755	Intermediate Similarity	NPC311070
0.7748	Intermediate Similarity	NPC475065
0.7748	Intermediate Similarity	NPC31522
0.7739	Intermediate Similarity	NPC183580
0.7739	Intermediate Similarity	NPC140055
0.7739	Intermediate Similarity	NPC470492
0.7739	Intermediate Similarity	NPC286528
0.7739	Intermediate Similarity	NPC58662
0.7739	Intermediate Similarity	NPC470493
0.7739	Intermediate Similarity	NPC157380
0.7739	Intermediate Similarity	NPC312824
0.7739	Intermediate Similarity	NPC20302
0.7739	Intermediate Similarity	NPC243065
0.7739	Intermediate Similarity	NPC167606
0.7739	Intermediate Similarity	NPC185287
0.7736	Intermediate Similarity	NPC218107
0.7736	Intermediate Similarity	NPC107806
0.7736	Intermediate Similarity	NPC92275
0.7736	Intermediate Similarity	NPC181147
0.7736	Intermediate Similarity	NPC72647
0.7727	Intermediate Similarity	NPC330011
0.7727	Intermediate Similarity	NPC329048
0.7727	Intermediate Similarity	NPC473284
0.7727	Intermediate Similarity	NPC122816
0.7714	Intermediate Similarity	NPC162346
0.7714	Intermediate Similarity	NPC195366
0.7714	Intermediate Similarity	NPC154526
0.7714	Intermediate Similarity	NPC472363
0.7714	Intermediate Similarity	NPC234993
0.7714	Intermediate Similarity	NPC114743
0.7714	Intermediate Similarity	NPC472362
0.7714	Intermediate Similarity	NPC57664
0.7714	Intermediate Similarity	NPC134072
0.7706	Intermediate Similarity	NPC472822
0.7706	Intermediate Similarity	NPC200861
0.7699	Intermediate Similarity	NPC269530
0.7692	Intermediate Similarity	NPC279410
0.7692	Intermediate Similarity	NPC474370
0.7692	Intermediate Similarity	NPC119562
0.7692	Intermediate Similarity	NPC104925
0.7692	Intermediate Similarity	NPC57117
0.7692	Intermediate Similarity	NPC298973
0.7692	Intermediate Similarity	NPC469697
0.7692	Intermediate Similarity	NPC161998
0.7692	Intermediate Similarity	NPC112936
0.7692	Intermediate Similarity	NPC38830
0.7685	Intermediate Similarity	NPC273005
0.7685	Intermediate Similarity	NPC114540
0.7685	Intermediate Similarity	NPC32577
0.7685	Intermediate Similarity	NPC469606
0.7685	Intermediate Similarity	NPC31058
0.7685	Intermediate Similarity	NPC165250
0.7685	Intermediate Similarity	NPC273668
0.7685	Intermediate Similarity	NPC155332
0.7679	Intermediate Similarity	NPC478211
0.7679	Intermediate Similarity	NPC103491

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC81630 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	153
0.1-0.2	1145
0.2-0.3	3313
0.3-0.4	2753
0.4-0.5	1238
0.5-0.6	322
0.6-0.7	217
0.7-0.8	20
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7909	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.7905	Intermediate Similarity	NPD4225	Approved
0.7739	Intermediate Similarity	NPD7115	Discovery
0.7679	Intermediate Similarity	NPD5955	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7639	Approved
0.75	Intermediate Similarity	NPD7640	Approved
0.7411	Intermediate Similarity	NPD5954	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD7638	Approved
0.7339	Intermediate Similarity	NPD6648	Approved
0.7273	Intermediate Similarity	NPD5344	Discontinued
0.717	Intermediate Similarity	NPD7637	Suspended
0.7083	Intermediate Similarity	NPD7328	Approved
0.7083	Intermediate Similarity	NPD7327	Approved
0.7054	Intermediate Similarity	NPD7632	Discontinued
0.7049	Intermediate Similarity	NPD7503	Approved
0.7025	Intermediate Similarity	NPD7516	Approved
0.7018	Intermediate Similarity	NPD7128	Approved
0.7018	Intermediate Similarity	NPD5739	Approved
0.7018	Intermediate Similarity	NPD6402	Approved
0.7018	Intermediate Similarity	NPD6675	Approved
0.6957	Remote Similarity	NPD5701	Approved
0.6957	Remote Similarity	NPD5697	Approved
0.6897	Remote Similarity	NPD6899	Approved
0.6897	Remote Similarity	NPD6881	Approved
0.6897	Remote Similarity	NPD7320	Approved
0.6881	Remote Similarity	NPD7748	Approved
0.6852	Remote Similarity	NPD6411	Approved
0.6852	Remote Similarity	NPD7515	Phase 2
0.6847	Remote Similarity	NPD7902	Approved
0.6838	Remote Similarity	NPD6014	Approved
0.6838	Remote Similarity	NPD6012	Approved
0.6838	Remote Similarity	NPD6373	Approved
0.6838	Remote Similarity	NPD6372	Approved
0.6838	Remote Similarity	NPD6013	Approved
0.6827	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6827	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD4159	Approved
0.6797	Remote Similarity	NPD7319	Approved
0.6796	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6789	Remote Similarity	NPD5779	Approved
0.6789	Remote Similarity	NPD6399	Phase 3
0.6789	Remote Similarity	NPD5778	Approved
0.678	Remote Similarity	NPD6883	Approved
0.678	Remote Similarity	NPD7290	Approved
0.678	Remote Similarity	NPD7102	Approved
0.6774	Remote Similarity	NPD8296	Approved
0.6774	Remote Similarity	NPD8033	Approved
0.6774	Remote Similarity	NPD8335	Approved
0.6774	Remote Similarity	NPD8379	Approved
0.6774	Remote Similarity	NPD8380	Approved
0.6774	Remote Similarity	NPD8378	Approved
0.6754	Remote Similarity	NPD5211	Phase 2
0.6752	Remote Similarity	NPD6686	Approved
0.6752	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD6011	Approved
0.6731	Remote Similarity	NPD6695	Phase 3
0.6724	Remote Similarity	NPD6008	Approved
0.6723	Remote Similarity	NPD6847	Approved
0.6723	Remote Similarity	NPD6617	Approved
0.6723	Remote Similarity	NPD8130	Phase 1
0.6723	Remote Similarity	NPD6869	Approved
0.6723	Remote Similarity	NPD6649	Approved
0.6723	Remote Similarity	NPD6650	Approved
0.6698	Remote Similarity	NPD3618	Phase 1
0.6696	Remote Similarity	NPD6084	Phase 2
0.6696	Remote Similarity	NPD4755	Approved
0.6696	Remote Similarity	NPD6083	Phase 2
0.6694	Remote Similarity	NPD8377	Approved
0.6694	Remote Similarity	NPD8294	Approved
0.6667	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6101	Approved
0.6667	Remote Similarity	NPD6053	Discontinued
0.6667	Remote Similarity	NPD8297	Approved
0.6667	Remote Similarity	NPD6882	Approved
0.6667	Remote Similarity	NPD6051	Approved
0.6638	Remote Similarity	NPD5141	Approved
0.6636	Remote Similarity	NPD4202	Approved
0.6606	Remote Similarity	NPD7838	Discovery
0.6604	Remote Similarity	NPD1696	Phase 3
0.6604	Remote Similarity	NPD1694	Approved
0.6602	Remote Similarity	NPD7525	Registered
0.6583	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD5286	Approved
0.6579	Remote Similarity	NPD4696	Approved
0.6579	Remote Similarity	NPD5285	Approved
0.6579	Remote Similarity	NPD4700	Approved
0.6577	Remote Similarity	NPD7900	Approved
0.6577	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD7507	Approved
0.656	Remote Similarity	NPD6319	Approved
0.6542	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6518	Remote Similarity	NPD5695	Phase 3
0.6514	Remote Similarity	NPD5328	Approved
0.6514	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD7645	Phase 2
0.6504	Remote Similarity	NPD6274	Approved
0.6491	Remote Similarity	NPD5696	Approved
0.6481	Remote Similarity	NPD7750	Discontinued
0.6481	Remote Similarity	NPD7524	Approved
0.6476	Remote Similarity	NPD3667	Approved
0.6466	Remote Similarity	NPD4633	Approved
0.6466	Remote Similarity	NPD5225	Approved
0.6466	Remote Similarity	NPD5224	Approved
0.6466	Remote Similarity	NPD5226	Approved
0.6442	Remote Similarity	NPD6931	Approved
0.6442	Remote Similarity	NPD6930	Phase 2
0.641	Remote Similarity	NPD5175	Approved
0.641	Remote Similarity	NPD5174	Approved
0.6396	Remote Similarity	NPD6079	Approved
0.6396	Remote Similarity	NPD5281	Approved
0.6396	Remote Similarity	NPD5693	Phase 1
0.6396	Remote Similarity	NPD5284	Approved
0.6389	Remote Similarity	NPD6684	Approved
0.6389	Remote Similarity	NPD7146	Approved
0.6389	Remote Similarity	NPD7521	Approved
0.6389	Remote Similarity	NPD6409	Approved
0.6389	Remote Similarity	NPD7334	Approved
0.6389	Remote Similarity	NPD5330	Approved
0.6379	Remote Similarity	NPD5223	Approved
0.6378	Remote Similarity	NPD8513	Phase 3
0.6378	Remote Similarity	NPD8515	Approved
0.6378	Remote Similarity	NPD8517	Approved
0.6378	Remote Similarity	NPD8516	Approved
0.6373	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD4753	Phase 2
0.6364	Remote Similarity	NPD6371	Approved
0.6364	Remote Similarity	NPD4634	Approved
0.6357	Remote Similarity	NPD7492	Approved
0.6355	Remote Similarity	NPD4786	Approved
0.6355	Remote Similarity	NPD3666	Approved
0.6355	Remote Similarity	NPD3665	Phase 1
0.6355	Remote Similarity	NPD3133	Approved
0.6349	Remote Similarity	NPD7100	Approved
0.6349	Remote Similarity	NPD7101	Approved
0.6346	Remote Similarity	NPD6929	Approved
0.6341	Remote Similarity	NPD4632	Approved
0.633	Remote Similarity	NPD3573	Approved
0.633	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD5209	Approved
0.632	Remote Similarity	NPD6317	Approved
0.6316	Remote Similarity	NPD5222	Approved
0.6316	Remote Similarity	NPD4697	Phase 3
0.6316	Remote Similarity	NPD5221	Approved
0.6316	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6308	Remote Similarity	NPD6616	Approved
0.6306	Remote Similarity	NPD46	Approved
0.6306	Remote Similarity	NPD6698	Approved
0.6306	Remote Similarity	NPD5785	Approved
0.6303	Remote Similarity	NPD4768	Approved
0.6303	Remote Similarity	NPD4767	Approved
0.6299	Remote Similarity	NPD6054	Approved
0.6299	Remote Similarity	NPD6059	Approved
0.6286	Remote Similarity	NPD7514	Phase 3
0.6286	Remote Similarity	NPD7332	Phase 2
0.6275	Remote Similarity	NPD6942	Approved
0.6275	Remote Similarity	NPD8264	Approved
0.6275	Remote Similarity	NPD7339	Approved
0.6273	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6273	Remote Similarity	NPD6672	Approved
0.6273	Remote Similarity	NPD5737	Approved
0.6273	Remote Similarity	NPD6903	Approved
0.6271	Remote Similarity	NPD4754	Approved
0.627	Remote Similarity	NPD6335	Approved
0.627	Remote Similarity	NPD6313	Approved
0.627	Remote Similarity	NPD6314	Approved
0.6261	Remote Similarity	NPD5173	Approved
0.626	Remote Similarity	NPD7078	Approved
0.626	Remote Similarity	NPD8293	Discontinued
0.625	Remote Similarity	NPD6909	Approved
0.625	Remote Similarity	NPD6908	Approved
0.625	Remote Similarity	NPD8035	Phase 2
0.625	Remote Similarity	NPD6016	Approved
0.625	Remote Similarity	NPD7087	Discontinued
0.625	Remote Similarity	NPD6015	Approved
0.625	Remote Similarity	NPD8034	Phase 2
0.6239	Remote Similarity	NPD4623	Approved
0.6239	Remote Similarity	NPD5279	Phase 3
0.6239	Remote Similarity	NPD4519	Discontinued
0.6226	Remote Similarity	NPD6902	Approved
0.6212	Remote Similarity	NPD7736	Approved
0.6207	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6202	Remote Similarity	NPD6370	Approved
0.6202	Remote Similarity	NPD5988	Approved
0.6198	Remote Similarity	NPD4730	Approved
0.6198	Remote Similarity	NPD4729	Approved
0.6198	Remote Similarity	NPD5128	Approved
0.619	Remote Similarity	NPD6009	Approved
0.6176	Remote Similarity	NPD6926	Approved
0.6176	Remote Similarity	NPD6924	Approved
0.6161	Remote Similarity	NPD5692	Phase 3
0.6154	Remote Similarity	NPD5776	Phase 2
0.6154	Remote Similarity	NPD7604	Phase 2
0.6154	Remote Similarity	NPD8328	Phase 3
0.6154	Remote Similarity	NPD6925	Approved
0.6147	Remote Similarity	NPD6893	Approved
0.6147	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.614	Remote Similarity	NPD6001	Approved
0.614	Remote Similarity	NPD5282	Discontinued

Structure

CID81630 OpenBabel06191715422D 24 28 0 0 1 0 0 0 0 0999 V2000 -3.0981 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 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 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 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 2.9921 0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.6910 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 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 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 3.2709 -1.5000 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 -0.8660 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9703 0.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -2.3090 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 18 1 0 0 0 0 2 18 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 1 0 0 0 14 19 1 1 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 6 0 0 0 16 24 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 19 3 1 1 0 0 0 20 8 1 1 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6712606
ChEMBL	CHEMBL1988221
ZINC

Physicochemical Properties

Molecular Weight:	330.18
ALogP:	0.341
MLogP:	3.22
XLogP:	4.604
# Rotatable Bonds:	5
Polar Surface Area:	59.06
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	24

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