NPASS Natural Product

Natural Product: NPC98509

Natural Product ID:	NPC98509
Common Name:	Bauhiniastatin 1
IUPAC Name:	7-hydroxy-3-methoxy-2-methylbenzo[b][1]benzoxepine-1,4-dione
Synonyms:	Bauhiniastatin 1
Molecular Formula:	C16H12O5
Standard InCHIKey:	FVUPAEPJEZLDAA-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H12O5/c1-8-13(18)16-10(14(19)15(8)20-2)7-6-9-11(17)4-3-5-12(9)21-16/h3-7,17H,1-2H3
Canonical SMILES:	COc1c(C)c(=O)c2=c(c1=O)ccc1c(o2)cccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO25475	Syphonota geographica	Species	Aplysiidae	Eukaryota	UNPD*
NPO6828	Purpura aperta	Species	Muricidae	Eukaryota	UNPD*
NPO4628	Aloe deltoideodonta	Species	Asphodelaceae	Eukaryota	UNPD*
NPO4382	Elmerrillia papuana	NA	NA	NA	UNPD*
NPO2455	Thermopsis mollis	Species	Fabaceae	Eukaryota	UNPD*
NPO8977	Notholaena aschenborniana	Species	Pteridaceae	Eukaryota	UNPD*
NPO3357	Alnus cordata	Species	Betulaceae	Eukaryota	UNPD*
NPO5635	Bauhinia purpurea	Species	Fabaceae	Eukaryota	UNPD*
NPO27517	Crinum latifolium	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO8807	Laurentia longiflora	NA	NA	NA	UNPD*
NPO1490	Goldfussia yunnanensis	NA	NA	NA	UNPD*
NPO9608	Lepraria citrina	Species	Stereocaulaceae	Eukaryota	UNPD*
NPO9881	Petrosia hebes	Species	Petrosiidae	Eukaryota	UNPD*
NPO809	Leitneria floridana	Species	Simaroubaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
GI50	7

Activity Type	# Activity
Cell Line	7

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	GI50	=	0.65	ug/ml	16562827
NPT1081	Cell Line	BXPC-3	Homo sapiens	GI50	=	7	ug/ml	16562827
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	4.1	ug/ml	16562827
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	2.4	ug/ml	16562827
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	6.6	ug/ml	16562827
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	>	10	ug/ml	16562827
NPT90	Cell Line	DU-145	Homo sapiens	GI50	>	10	ug/ml	16562827

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 NPC98509 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	195
0.1-0.2	1176
0.2-0.3	3172
0.3-0.4	8280
0.4-0.5	4722
0.5-0.6	3265
0.6-0.7	6028
0.7-0.8	3859
0.8-0.85	189
0.85-0.9	2
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9512	High Similarity	NPC146615
0.8779	High Similarity	NPC266245
0.8527	High Similarity	NPC474289
0.848	Intermediate Similarity	NPC187868
0.848	Intermediate Similarity	NPC52247
0.845	Intermediate Similarity	NPC201419
0.8433	Intermediate Similarity	NPC309452
0.84	Intermediate Similarity	NPC302107
0.8385	Intermediate Similarity	NPC187907
0.8382	Intermediate Similarity	NPC230902
0.8372	Intermediate Similarity	NPC121740
0.8372	Intermediate Similarity	NPC224774
0.8372	Intermediate Similarity	NPC258567
0.8358	Intermediate Similarity	NPC476420
0.8358	Intermediate Similarity	NPC87043
0.8333	Intermediate Similarity	NPC280476
0.8333	Intermediate Similarity	NPC281558
0.8333	Intermediate Similarity	NPC119985
0.8321	Intermediate Similarity	NPC146679
0.8321	Intermediate Similarity	NPC103342
0.8321	Intermediate Similarity	NPC103904
0.8321	Intermediate Similarity	NPC184536
0.8321	Intermediate Similarity	NPC59951
0.8321	Intermediate Similarity	NPC230285
0.832	Intermediate Similarity	NPC247553
0.8308	Intermediate Similarity	NPC469453
0.8306	Intermediate Similarity	NPC152159
0.8293	Intermediate Similarity	NPC128633
0.8281	Intermediate Similarity	NPC159132
0.8271	Intermediate Similarity	NPC128216
0.8261	Intermediate Similarity	NPC262094
0.8261	Intermediate Similarity	NPC90582
0.8261	Intermediate Similarity	NPC136840
0.8258	Intermediate Similarity	NPC137264
0.8248	Intermediate Similarity	NPC152042
0.8248	Intermediate Similarity	NPC143799
0.8248	Intermediate Similarity	NPC241838
0.824	Intermediate Similarity	NPC295259
0.824	Intermediate Similarity	NPC85895
0.824	Intermediate Similarity	NPC298796
0.824	Intermediate Similarity	NPC137294
0.8235	Intermediate Similarity	NPC287068
0.8231	Intermediate Similarity	NPC243688
0.8217	Intermediate Similarity	NPC244495
0.8217	Intermediate Similarity	NPC168259
0.8217	Intermediate Similarity	NPC93219
0.8211	Intermediate Similarity	NPC185541
0.8211	Intermediate Similarity	NPC464
0.8203	Intermediate Similarity	NPC76465
0.8203	Intermediate Similarity	NPC38761
0.8195	Intermediate Similarity	NPC31872
0.8195	Intermediate Similarity	NPC473584
0.8195	Intermediate Similarity	NPC475589
0.8189	Intermediate Similarity	NPC212965
0.8188	Intermediate Similarity	NPC269652
0.8188	Intermediate Similarity	NPC281207
0.8182	Intermediate Similarity	NPC32463
0.8182	Intermediate Similarity	NPC115998
0.8182	Intermediate Similarity	NPC247779
0.8182	Intermediate Similarity	NPC39753
0.8175	Intermediate Similarity	NPC31314
0.8175	Intermediate Similarity	NPC193193
0.8162	Intermediate Similarity	NPC231772
0.8162	Intermediate Similarity	NPC47815
0.8162	Intermediate Similarity	NPC121243
0.8162	Intermediate Similarity	NPC29353
0.8162	Intermediate Similarity	NPC234133
0.8162	Intermediate Similarity	NPC124784
0.8162	Intermediate Similarity	NPC194281
0.8162	Intermediate Similarity	NPC127447
0.8162	Intermediate Similarity	NPC240147
0.8162	Intermediate Similarity	NPC473887
0.816	Intermediate Similarity	NPC74821
0.816	Intermediate Similarity	NPC96705
0.816	Intermediate Similarity	NPC152306
0.816	Intermediate Similarity	NPC265547
0.8148	Intermediate Similarity	NPC248872
0.8145	Intermediate Similarity	NPC54507
0.8145	Intermediate Similarity	NPC203113
0.8145	Intermediate Similarity	NPC33717
0.8145	Intermediate Similarity	NPC229147
0.8145	Intermediate Similarity	NPC85292
0.8143	Intermediate Similarity	NPC470216
0.8134	Intermediate Similarity	NPC203817
0.8134	Intermediate Similarity	NPC25937
0.8134	Intermediate Similarity	NPC10971
0.8125	Intermediate Similarity	NPC36016
0.8125	Intermediate Similarity	NPC120638
0.8125	Intermediate Similarity	NPC100099
0.812	Intermediate Similarity	NPC5515
0.812	Intermediate Similarity	NPC250727
0.812	Intermediate Similarity	NPC270369
0.8116	Intermediate Similarity	NPC49242
0.811	Intermediate Similarity	NPC218753
0.811	Intermediate Similarity	NPC180006
0.811	Intermediate Similarity	NPC163200
0.811	Intermediate Similarity	NPC235190
0.8106	Intermediate Similarity	NPC197425
0.8102	Intermediate Similarity	NPC266597
0.8102	Intermediate Similarity	NPC188879
0.8102	Intermediate Similarity	NPC254841
0.8102	Intermediate Similarity	NPC221046
0.8102	Intermediate Similarity	NPC250266
0.8099	Intermediate Similarity	NPC106141
0.8095	Intermediate Similarity	NPC281356
0.8088	Intermediate Similarity	NPC317045
0.8088	Intermediate Similarity	NPC223616
0.8088	Intermediate Similarity	NPC246177
0.8085	Intermediate Similarity	NPC71210
0.808	Intermediate Similarity	NPC69261
0.808	Intermediate Similarity	NPC33270
0.8077	Intermediate Similarity	NPC103420
0.8077	Intermediate Similarity	NPC285040
0.8077	Intermediate Similarity	NPC188022
0.8077	Intermediate Similarity	NPC102540
0.8077	Intermediate Similarity	NPC17809
0.8074	Intermediate Similarity	NPC223457
0.8062	Intermediate Similarity	NPC315807
0.8062	Intermediate Similarity	NPC109675
0.8062	Intermediate Similarity	NPC273772
0.806	Intermediate Similarity	NPC128348
0.806	Intermediate Similarity	NPC189106
0.806	Intermediate Similarity	NPC309717
0.806	Intermediate Similarity	NPC66384
0.806	Intermediate Similarity	NPC164236
0.806	Intermediate Similarity	NPC194277
0.806	Intermediate Similarity	NPC475008
0.806	Intermediate Similarity	NPC113006
0.806	Intermediate Similarity	NPC186097
0.806	Intermediate Similarity	NPC475009
0.806	Intermediate Similarity	NPC112192
0.8047	Intermediate Similarity	NPC54972
0.8047	Intermediate Similarity	NPC144418
0.8045	Intermediate Similarity	NPC12694
0.8045	Intermediate Similarity	NPC469929
0.8045	Intermediate Similarity	NPC113098
0.8045	Intermediate Similarity	NPC229231
0.8043	Intermediate Similarity	NPC124269
0.8043	Intermediate Similarity	NPC188947
0.8043	Intermediate Similarity	NPC268691
0.8043	Intermediate Similarity	NPC99333
0.8043	Intermediate Similarity	NPC280284
0.8043	Intermediate Similarity	NPC276905
0.8043	Intermediate Similarity	NPC25427
0.8033	Intermediate Similarity	NPC255068
0.8031	Intermediate Similarity	NPC93398
0.8031	Intermediate Similarity	NPC8283
0.8031	Intermediate Similarity	NPC258979
0.803	Intermediate Similarity	NPC185066
0.803	Intermediate Similarity	NPC219923
0.8029	Intermediate Similarity	NPC116775
0.8029	Intermediate Similarity	NPC240593
0.8029	Intermediate Similarity	NPC187826
0.8029	Intermediate Similarity	NPC187432
0.8029	Intermediate Similarity	NPC174999
0.8029	Intermediate Similarity	NPC281917
0.8029	Intermediate Similarity	NPC216361
0.8029	Intermediate Similarity	NPC13408
0.8029	Intermediate Similarity	NPC256042
0.8028	Intermediate Similarity	NPC306488
0.8028	Intermediate Similarity	NPC329678
0.8028	Intermediate Similarity	NPC5820
0.8028	Intermediate Similarity	NPC178343
0.8016	Intermediate Similarity	NPC131118
0.8015	Intermediate Similarity	NPC276212
0.8015	Intermediate Similarity	NPC50315
0.8015	Intermediate Similarity	NPC26879
0.8015	Intermediate Similarity	NPC283049
0.8015	Intermediate Similarity	NPC125920
0.8015	Intermediate Similarity	NPC236974
0.8015	Intermediate Similarity	NPC230479
0.8015	Intermediate Similarity	NPC144027
0.8014	Intermediate Similarity	NPC158874
0.8	Intermediate Similarity	NPC87231
0.8	Intermediate Similarity	NPC163557
0.8	Intermediate Similarity	NPC73413
0.8	Intermediate Similarity	NPC150624
0.8	Intermediate Similarity	NPC205468
0.8	Intermediate Similarity	NPC86502
0.8	Intermediate Similarity	NPC6888
0.8	Intermediate Similarity	NPC270030
0.8	Intermediate Similarity	NPC134195
0.8	Intermediate Similarity	NPC129132
0.8	Intermediate Similarity	NPC212631
0.8	Intermediate Similarity	NPC106914
0.8	Intermediate Similarity	NPC201667
0.8	Intermediate Similarity	NPC31849
0.8	Intermediate Similarity	NPC140521
0.8	Intermediate Similarity	NPC197351
0.8	Intermediate Similarity	NPC246648
0.8	Intermediate Similarity	NPC27671
0.8	Intermediate Similarity	NPC257756
0.7986	Intermediate Similarity	NPC329203
0.7986	Intermediate Similarity	NPC310135
0.7986	Intermediate Similarity	NPC150648
0.7986	Intermediate Similarity	NPC78913
0.7986	Intermediate Similarity	NPC222342
0.7986	Intermediate Similarity	NPC274784
0.7986	Intermediate Similarity	NPC225153
0.7986	Intermediate Similarity	NPC265871

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC98509 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	216
0.1-0.2	925
0.2-0.3	1569
0.3-0.4	2750
0.4-0.5	1876
0.5-0.6	1199
0.6-0.7	517
0.7-0.8	107
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.848	Intermediate Similarity	NPD422	Phase 1
0.816	Intermediate Similarity	NPD1548	Phase 1
0.7958	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7923	Intermediate Similarity	NPD4749	Approved
0.791	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7907	Intermediate Similarity	NPD1610	Phase 2
0.7895	Intermediate Similarity	NPD4908	Phase 1
0.7863	Intermediate Similarity	NPD3225	Approved
0.7842	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7842	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7801	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7801	Intermediate Similarity	NPD3750	Approved
0.7794	Intermediate Similarity	NPD1240	Approved
0.7786	Intermediate Similarity	NPD1549	Phase 2
0.7778	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.777	Intermediate Similarity	NPD1551	Phase 2
0.7762	Intermediate Similarity	NPD6799	Approved
0.7692	Intermediate Similarity	NPD3496	Discontinued
0.7681	Intermediate Similarity	NPD1607	Approved
0.7676	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD5124	Phase 1
0.7603	Intermediate Similarity	NPD5403	Approved
0.7586	Intermediate Similarity	NPD5401	Approved
0.7576	Intermediate Similarity	NPD9717	Approved
0.7574	Intermediate Similarity	NPD4625	Phase 3
0.7571	Intermediate Similarity	NPD1510	Phase 2
0.7561	Intermediate Similarity	NPD290	Approved
0.755	Intermediate Similarity	NPD3882	Suspended
0.7537	Intermediate Similarity	NPD2797	Approved
0.7537	Intermediate Similarity	NPD1203	Approved
0.7534	Intermediate Similarity	NPD1512	Approved
0.7518	Intermediate Similarity	NPD6099	Approved
0.7518	Intermediate Similarity	NPD3268	Approved
0.7518	Intermediate Similarity	NPD6100	Approved
0.7518	Intermediate Similarity	NPD1296	Phase 2
0.75	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1091	Approved
0.75	Intermediate Similarity	NPD7075	Discontinued
0.748	Intermediate Similarity	NPD968	Approved
0.748	Intermediate Similarity	NPD1241	Discontinued
0.7466	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.745	Intermediate Similarity	NPD6599	Discontinued
0.7447	Intermediate Similarity	NPD3748	Approved
0.7426	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD1613	Approved
0.7398	Intermediate Similarity	NPD9697	Approved
0.7397	Intermediate Similarity	NPD1511	Approved
0.7394	Intermediate Similarity	NPD2796	Approved
0.7364	Intermediate Similarity	NPD6671	Approved
0.7361	Intermediate Similarity	NPD1652	Phase 2
0.7361	Intermediate Similarity	NPD2800	Approved
0.7353	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD1934	Approved
0.7351	Intermediate Similarity	NPD6801	Discontinued
0.7348	Intermediate Similarity	NPD1778	Approved
0.7303	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD2801	Approved
0.7295	Intermediate Similarity	NPD940	Approved
0.7295	Intermediate Similarity	NPD846	Approved
0.7286	Intermediate Similarity	NPD4060	Phase 1
0.7285	Intermediate Similarity	NPD7411	Suspended
0.7279	Intermediate Similarity	NPD3267	Approved
0.7279	Intermediate Similarity	NPD3266	Approved
0.7266	Intermediate Similarity	NPD1048	Approved
0.7266	Intermediate Similarity	NPD6798	Discontinued
0.7255	Intermediate Similarity	NPD3817	Phase 2
0.7255	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD5402	Approved
0.7241	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD4340	Discontinued
0.7203	Intermediate Similarity	NPD7033	Discontinued
0.7194	Intermediate Similarity	NPD3027	Phase 3
0.7183	Intermediate Similarity	NPD6651	Approved
0.7176	Intermediate Similarity	NPD9493	Approved
0.7165	Intermediate Similarity	NPD4750	Phase 3
0.7132	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD6832	Phase 2
0.7113	Intermediate Similarity	NPD6355	Discontinued
0.7107	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD6166	Phase 2
0.7107	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD4380	Phase 2
0.7097	Intermediate Similarity	NPD7768	Phase 2
0.7092	Intermediate Similarity	NPD6233	Phase 2
0.7087	Intermediate Similarity	NPD2684	Approved
0.7086	Intermediate Similarity	NPD1653	Approved
0.7083	Intermediate Similarity	NPD4308	Phase 3
0.7081	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD7819	Suspended
0.7068	Intermediate Similarity	NPD9545	Approved
0.7063	Intermediate Similarity	NPD3134	Approved
0.7059	Intermediate Similarity	NPD1608	Approved
0.7055	Intermediate Similarity	NPD2424	Discontinued
0.7051	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD3018	Phase 2
0.705	Intermediate Similarity	NPD2861	Phase 2
0.7047	Intermediate Similarity	NPD7213	Phase 3
0.7047	Intermediate Similarity	NPD7212	Phase 2
0.7021	Intermediate Similarity	NPD411	Approved
0.7008	Intermediate Similarity	NPD1358	Approved
0.7	Intermediate Similarity	NPD7843	Approved
0.7	Intermediate Similarity	NPD5535	Approved
0.7	Intermediate Similarity	NPD7447	Phase 1
0.6994	Remote Similarity	NPD6797	Phase 2
0.6993	Remote Similarity	NPD447	Suspended
0.6986	Remote Similarity	NPD5762	Approved
0.6986	Remote Similarity	NPD5763	Approved
0.6985	Remote Similarity	NPD1535	Discovery
0.6985	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD1019	Discontinued
0.6972	Remote Similarity	NPD4062	Phase 3
0.6966	Remote Similarity	NPD2799	Discontinued
0.6963	Remote Similarity	NPD4626	Approved
0.6957	Remote Similarity	NPD8651	Approved
0.6951	Remote Similarity	NPD7251	Discontinued
0.695	Remote Similarity	NPD7095	Approved
0.6948	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD3749	Approved
0.694	Remote Similarity	NPD1894	Discontinued
0.6935	Remote Similarity	NPD1242	Phase 1
0.6934	Remote Similarity	NPD1481	Phase 2
0.6918	Remote Similarity	NPD2935	Discontinued
0.6914	Remote Similarity	NPD3751	Discontinued
0.6909	Remote Similarity	NPD7808	Phase 3
0.6901	Remote Similarity	NPD2313	Discontinued
0.6894	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD1243	Approved
0.6884	Remote Similarity	NPD2983	Phase 2
0.6884	Remote Similarity	NPD2982	Phase 2
0.6879	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD230	Phase 1
0.6875	Remote Similarity	NPD1933	Approved
0.6871	Remote Similarity	NPD2344	Approved
0.6871	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD6004	Phase 3
0.6871	Remote Similarity	NPD6002	Phase 3
0.6871	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD6005	Phase 3
0.687	Remote Similarity	NPD821	Approved
0.6866	Remote Similarity	NPD5536	Phase 2
0.6846	Remote Similarity	NPD4628	Phase 3
0.6846	Remote Similarity	NPD3892	Phase 2
0.6842	Remote Similarity	NPD7157	Approved
0.6839	Remote Similarity	NPD5090	Approved
0.6839	Remote Similarity	NPD5089	Approved
0.6838	Remote Similarity	NPD17	Approved
0.6835	Remote Similarity	NPD6696	Suspended
0.6821	Remote Similarity	NPD4357	Discontinued
0.6815	Remote Similarity	NPD4288	Approved
0.6813	Remote Similarity	NPD6959	Discontinued
0.6812	Remote Similarity	NPD2981	Phase 2
0.6807	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD4307	Phase 2
0.6797	Remote Similarity	NPD920	Approved
0.6794	Remote Similarity	NPD228	Approved
0.6792	Remote Similarity	NPD919	Approved
0.6788	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD3847	Discontinued
0.6786	Remote Similarity	NPD987	Approved
0.6781	Remote Similarity	NPD2200	Suspended
0.6779	Remote Similarity	NPD2654	Approved
0.6776	Remote Similarity	NPD2532	Approved
0.6776	Remote Similarity	NPD2534	Approved
0.6776	Remote Similarity	NPD2533	Approved
0.6776	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD7054	Approved
0.6765	Remote Similarity	NPD5585	Approved
0.6765	Remote Similarity	NPD5691	Approved
0.6763	Remote Similarity	NPD6583	Phase 3
0.6763	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD6582	Phase 2
0.6755	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD2798	Approved
0.6728	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD7472	Approved
0.6727	Remote Similarity	NPD7074	Phase 3
0.6716	Remote Similarity	NPD2557	Approved
0.671	Remote Similarity	NPD3226	Approved
0.6708	Remote Similarity	NPD1247	Approved
0.6707	Remote Similarity	NPD3818	Discontinued
0.6689	Remote Similarity	NPD2309	Approved
0.6689	Remote Similarity	NPD2354	Approved
0.6687	Remote Similarity	NPD5953	Discontinued
0.6687	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2933	Approved
0.6667	Remote Similarity	NPD3787	Discontinued
0.6667	Remote Similarity	NPD6362	Approved
0.6667	Remote Similarity	NPD9295	Approved
0.6667	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2934	Approved
0.6667	Remote Similarity	NPD3536	Discontinued
0.6667	Remote Similarity	NPD7286	Phase 2

Structure

CID98509 OpenBabel06191715442D 21 23 0 0 0 0 0 0 0 0999 V2000 3.3799 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 2.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -0.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 3.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 2.1235 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 8 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11687814
ChEMBL	CHEMBL520775
ZINC

Physicochemical Properties

Molecular Weight:	284.07
ALogP:	-0.4332
MLogP:	2.67
XLogP:	1.865
# Rotatable Bonds:	4
Polar Surface Area:	72.83
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	21

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