NPASS Natural Product

Natural Product: NPC92747

Natural Product ID:	NPC92747
Common Name:	(S)-Methyl Brevifolin Carboxylate
IUPAC Name:	methyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate
Synonyms:
Molecular Formula:	C14H10O8
Standard InCHIKey:	JNWDNAASYHRXMG-YFKPBYRVSA-N
Standard InCHI:	InChI=1S/C14H10O8/c1-21-13(19)5-3-7(16)12-9(5)8-4(14(20)22-12)2-6(15)10(17)11(8)18/h2,5,15,17-18H,3H2,1H3/t5-/m0/s1
Canonical SMILES:	COC(=O)[C@H]1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O
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
NPO2922	Botryosphaeria berengeriana	Species	Botryosphaeriaceae	Eukaryota				UNPD*
NPO5731	Euphorbia humifusa	Species	Euphorbiaceae	Eukaryota				UNPD*

Biological Activity

Activity Type	# Activity
IC50	3
Others	1

Activity Type	# Activity
Cell Line	2
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT862	Individual Protein	Epoxide hydratase	Homo sapiens	Inhibition	>	40	%	24679441
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	23800	nM	24679441
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	21200	nM	24679441
NPT862	Individual Protein	Epoxide hydratase	Homo sapiens	IC50	>	50000	nM	24679441

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 NPC92747 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	293
0.1-0.2	1166
0.2-0.3	2461
0.3-0.4	5691
0.4-0.5	7248
0.5-0.6	3304
0.6-0.7	4879
0.7-0.8	5411
0.8-0.85	415
0.85-0.9	18
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC265862
0.9931	High Similarity	NPC161159
0.9861	High Similarity	NPC9099
0.8954	High Similarity	NPC125487
0.8954	High Similarity	NPC281703
0.879	High Similarity	NPC155101
0.8773	High Similarity	NPC171706
0.8742	High Similarity	NPC268366
0.8649	High Similarity	NPC471819
0.8614	High Similarity	NPC198902
0.8599	High Similarity	NPC123208
0.859	High Similarity	NPC144801
0.859	High Similarity	NPC116850
0.859	High Similarity	NPC291510
0.859	High Similarity	NPC43872
0.859	High Similarity	NPC197188
0.859	High Similarity	NPC238672
0.8581	High Similarity	NPC257173
0.8571	High Similarity	NPC326847
0.8535	High Similarity	NPC478221
0.8516	High Similarity	NPC103509
0.8497	Intermediate Similarity	NPC202112
0.8497	Intermediate Similarity	NPC51513
0.8493	Intermediate Similarity	NPC304929
0.8493	Intermediate Similarity	NPC156124
0.8493	Intermediate Similarity	NPC1321
0.8487	Intermediate Similarity	NPC257025
0.8483	Intermediate Similarity	NPC264145
0.8471	Intermediate Similarity	NPC478231
0.8462	Intermediate Similarity	NPC221249
0.8446	Intermediate Similarity	NPC156307
0.8446	Intermediate Similarity	NPC156892
0.8428	Intermediate Similarity	NPC247713
0.8418	Intermediate Similarity	NPC472890
0.8418	Intermediate Similarity	NPC317585
0.8418	Intermediate Similarity	NPC199926
0.8418	Intermediate Similarity	NPC79998
0.8408	Intermediate Similarity	NPC28103
0.8405	Intermediate Similarity	NPC20237
0.84	Intermediate Similarity	NPC52358
0.8397	Intermediate Similarity	NPC56204
0.8397	Intermediate Similarity	NPC96501
0.8395	Intermediate Similarity	NPC476822
0.8395	Intermediate Similarity	NPC249181
0.8387	Intermediate Similarity	NPC107636
0.8378	Intermediate Similarity	NPC18646
0.8377	Intermediate Similarity	NPC138978
0.8375	Intermediate Similarity	NPC40702
0.8375	Intermediate Similarity	NPC37502
0.8375	Intermediate Similarity	NPC267627
0.8365	Intermediate Similarity	NPC150227
0.8355	Intermediate Similarity	NPC82913
0.8355	Intermediate Similarity	NPC322112
0.8355	Intermediate Similarity	NPC314271
0.8354	Intermediate Similarity	NPC283041
0.8354	Intermediate Similarity	NPC281477
0.8344	Intermediate Similarity	NPC204350
0.8344	Intermediate Similarity	NPC191930
0.8344	Intermediate Similarity	NPC327187
0.8344	Intermediate Similarity	NPC187690
0.8344	Intermediate Similarity	NPC228662
0.8344	Intermediate Similarity	NPC272566
0.8333	Intermediate Similarity	NPC198927
0.8333	Intermediate Similarity	NPC239943
0.8323	Intermediate Similarity	NPC476463
0.8323	Intermediate Similarity	NPC24627
0.8322	Intermediate Similarity	NPC50455
0.8313	Intermediate Similarity	NPC478225
0.8313	Intermediate Similarity	NPC84935
0.8313	Intermediate Similarity	NPC472889
0.8313	Intermediate Similarity	NPC473395
0.8313	Intermediate Similarity	NPC77679
0.8313	Intermediate Similarity	NPC190020
0.8312	Intermediate Similarity	NPC262282
0.8311	Intermediate Similarity	NPC175943
0.8303	Intermediate Similarity	NPC328321
0.8302	Intermediate Similarity	NPC170189
0.8302	Intermediate Similarity	NPC80534
0.8302	Intermediate Similarity	NPC38898
0.8302	Intermediate Similarity	NPC478230
0.8302	Intermediate Similarity	NPC82592
0.8302	Intermediate Similarity	NPC56786
0.8302	Intermediate Similarity	NPC208173
0.8302	Intermediate Similarity	NPC69043
0.8302	Intermediate Similarity	NPC99381
0.8302	Intermediate Similarity	NPC234485
0.8302	Intermediate Similarity	NPC16082
0.8301	Intermediate Similarity	NPC50221
0.8301	Intermediate Similarity	NPC114242
0.8291	Intermediate Similarity	NPC76041
0.8291	Intermediate Similarity	NPC184284
0.8289	Intermediate Similarity	NPC244923
0.8282	Intermediate Similarity	NPC327809
0.828	Intermediate Similarity	NPC164762
0.8278	Intermediate Similarity	NPC268052
0.8278	Intermediate Similarity	NPC247409
0.8278	Intermediate Similarity	NPC225036
0.8278	Intermediate Similarity	NPC92655
0.8278	Intermediate Similarity	NPC75763
0.8278	Intermediate Similarity	NPC105525
0.8278	Intermediate Similarity	NPC12218
0.8278	Intermediate Similarity	NPC275356
0.8269	Intermediate Similarity	NPC153417
0.8267	Intermediate Similarity	NPC112068
0.8267	Intermediate Similarity	NPC25305
0.8267	Intermediate Similarity	NPC95679
0.8267	Intermediate Similarity	NPC125417
0.8267	Intermediate Similarity	NPC110899
0.8261	Intermediate Similarity	NPC477410
0.8261	Intermediate Similarity	NPC104876
0.8261	Intermediate Similarity	NPC245891
0.8258	Intermediate Similarity	NPC260946
0.825	Intermediate Similarity	NPC54928
0.8243	Intermediate Similarity	NPC239855
0.8239	Intermediate Similarity	NPC127172
0.8239	Intermediate Similarity	NPC178134
0.8239	Intermediate Similarity	NPC137301
0.8235	Intermediate Similarity	NPC18714
0.8228	Intermediate Similarity	NPC91809
0.8228	Intermediate Similarity	NPC260895
0.8221	Intermediate Similarity	NPC322982
0.8217	Intermediate Similarity	NPC134293
0.8217	Intermediate Similarity	NPC84142
0.8217	Intermediate Similarity	NPC142654
0.821	Intermediate Similarity	NPC243701
0.821	Intermediate Similarity	NPC471744
0.821	Intermediate Similarity	NPC130955
0.8205	Intermediate Similarity	NPC476821
0.8205	Intermediate Similarity	NPC52106
0.8205	Intermediate Similarity	NPC81835
0.8204	Intermediate Similarity	NPC178737
0.8199	Intermediate Similarity	NPC135222
0.8199	Intermediate Similarity	NPC474010
0.8199	Intermediate Similarity	NPC478226
0.8194	Intermediate Similarity	NPC28632
0.8187	Intermediate Similarity	NPC182693
0.8187	Intermediate Similarity	NPC471456
0.8187	Intermediate Similarity	NPC16286
0.8187	Intermediate Similarity	NPC214138
0.8187	Intermediate Similarity	NPC472048
0.8182	Intermediate Similarity	NPC287722
0.8182	Intermediate Similarity	NPC258307
0.8176	Intermediate Similarity	NPC478224
0.8176	Intermediate Similarity	NPC123886
0.8176	Intermediate Similarity	NPC115249
0.8171	Intermediate Similarity	NPC300984
0.817	Intermediate Similarity	NPC91546
0.817	Intermediate Similarity	NPC90411
0.8166	Intermediate Similarity	NPC24258
0.8165	Intermediate Similarity	NPC85131
0.8165	Intermediate Similarity	NPC280295
0.8165	Intermediate Similarity	NPC295036
0.8165	Intermediate Similarity	NPC149127
0.8165	Intermediate Similarity	NPC286342
0.8165	Intermediate Similarity	NPC470107
0.8165	Intermediate Similarity	NPC472891
0.8165	Intermediate Similarity	NPC188871
0.816	Intermediate Similarity	NPC317544
0.816	Intermediate Similarity	NPC117985
0.816	Intermediate Similarity	NPC112418
0.8158	Intermediate Similarity	NPC88269
0.8158	Intermediate Similarity	NPC32360
0.8158	Intermediate Similarity	NPC134969
0.8153	Intermediate Similarity	NPC2569
0.8153	Intermediate Similarity	NPC172329
0.8153	Intermediate Similarity	NPC215711
0.8153	Intermediate Similarity	NPC73411
0.8153	Intermediate Similarity	NPC19545
0.8148	Intermediate Similarity	NPC193842
0.8148	Intermediate Similarity	NPC45846
0.8141	Intermediate Similarity	NPC169749
0.8141	Intermediate Similarity	NPC226987
0.8141	Intermediate Similarity	NPC229264
0.8141	Intermediate Similarity	NPC143903
0.8137	Intermediate Similarity	NPC153512
0.8137	Intermediate Similarity	NPC13779
0.8137	Intermediate Similarity	NPC475799
0.8137	Intermediate Similarity	NPC227062
0.8137	Intermediate Similarity	NPC265511
0.8137	Intermediate Similarity	NPC268161
0.8133	Intermediate Similarity	NPC129752
0.8133	Intermediate Similarity	NPC95715
0.8133	Intermediate Similarity	NPC208760
0.8129	Intermediate Similarity	NPC207732
0.8129	Intermediate Similarity	NPC105213
0.8125	Intermediate Similarity	NPC192189
0.8125	Intermediate Similarity	NPC162351
0.8125	Intermediate Similarity	NPC287504
0.8125	Intermediate Similarity	NPC477048
0.8125	Intermediate Similarity	NPC477047
0.8125	Intermediate Similarity	NPC58382
0.8125	Intermediate Similarity	NPC107109
0.8121	Intermediate Similarity	NPC153783
0.8121	Intermediate Similarity	NPC88243
0.8117	Intermediate Similarity	NPC291078
0.8117	Intermediate Similarity	NPC312256
0.8117	Intermediate Similarity	NPC297985
0.8117	Intermediate Similarity	NPC103752
0.8113	Intermediate Similarity	NPC200773
0.8113	Intermediate Similarity	NPC240768

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC92747 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	302
0.1-0.2	875
0.2-0.3	1921
0.3-0.4	2684
0.4-0.5	1919
0.5-0.6	971
0.6-0.7	381
0.7-0.8	101
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8493	Intermediate Similarity	NPD230	Phase 1
0.8278	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8239	Intermediate Similarity	NPD1465	Phase 2
0.8079	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD3882	Suspended
0.8025	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD1512	Approved
0.7964	Intermediate Similarity	NPD7473	Discontinued
0.7963	Intermediate Similarity	NPD3817	Phase 2
0.7898	Intermediate Similarity	NPD1511	Approved
0.7892	Intermediate Similarity	NPD6232	Discontinued
0.7862	Intermediate Similarity	NPD9269	Phase 2
0.7815	Intermediate Similarity	NPD943	Approved
0.7791	Intermediate Similarity	NPD2801	Approved
0.7778	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7736	Intermediate Similarity	NPD2533	Approved
0.7736	Intermediate Similarity	NPD2532	Approved
0.7736	Intermediate Similarity	NPD2534	Approved
0.773	Intermediate Similarity	NPD1934	Approved
0.7707	Intermediate Similarity	NPD3750	Approved
0.7706	Intermediate Similarity	NPD3818	Discontinued
0.7688	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD6190	Approved
0.7651	Intermediate Similarity	NPD7075	Discontinued
0.7633	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD6801	Discontinued
0.7605	Intermediate Similarity	NPD919	Approved
0.7605	Intermediate Similarity	NPD6234	Discontinued
0.7588	Intermediate Similarity	NPD6166	Phase 2
0.7588	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD9268	Approved
0.7576	Intermediate Similarity	NPD7819	Suspended
0.7572	Intermediate Similarity	NPD6797	Phase 2
0.7562	Intermediate Similarity	NPD6799	Approved
0.7557	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD7251	Discontinued
0.7516	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1510	Phase 2
0.75	Intermediate Similarity	NPD6599	Discontinued
0.75	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD1240	Approved
0.7457	Intermediate Similarity	NPD5844	Phase 1
0.7425	Intermediate Similarity	NPD5402	Approved
0.7423	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD7199	Phase 2
0.7412	Intermediate Similarity	NPD1247	Approved
0.741	Intermediate Similarity	NPD37	Approved
0.7394	Intermediate Similarity	NPD4380	Phase 2
0.7389	Intermediate Similarity	NPD3748	Approved
0.7386	Intermediate Similarity	NPD7808	Phase 3
0.7381	Intermediate Similarity	NPD4966	Approved
0.7381	Intermediate Similarity	NPD4965	Approved
0.7381	Intermediate Similarity	NPD4967	Phase 2
0.7375	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD1607	Approved
0.7356	Intermediate Similarity	NPD7054	Approved
0.7338	Intermediate Similarity	NPD3764	Approved
0.7337	Intermediate Similarity	NPD3749	Approved
0.7326	Intermediate Similarity	NPD3926	Phase 2
0.7317	Intermediate Similarity	NPD920	Approved
0.7314	Intermediate Similarity	NPD7472	Approved
0.7314	Intermediate Similarity	NPD7074	Phase 3
0.7312	Intermediate Similarity	NPD2800	Approved
0.7299	Intermediate Similarity	NPD7228	Approved
0.7279	Intermediate Similarity	NPD9545	Approved
0.7253	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD5494	Approved
0.725	Intermediate Similarity	NPD1549	Phase 2
0.7235	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD7685	Pre-registration
0.7229	Intermediate Similarity	NPD3226	Approved
0.7212	Intermediate Similarity	NPD5403	Approved
0.7209	Intermediate Similarity	NPD6959	Discontinued
0.7205	Intermediate Similarity	NPD1243	Approved
0.7197	Intermediate Similarity	NPD447	Suspended
0.7195	Intermediate Similarity	NPD5401	Approved
0.7188	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD5710	Approved
0.7168	Intermediate Similarity	NPD5711	Approved
0.716	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD9494	Approved
0.7143	Intermediate Similarity	NPD7411	Suspended
0.7127	Intermediate Similarity	NPD8150	Discontinued
0.7125	Intermediate Similarity	NPD2935	Discontinued
0.7102	Intermediate Similarity	NPD3751	Discontinued
0.7091	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD1653	Approved
0.7055	Intermediate Similarity	NPD8166	Discontinued
0.7055	Intermediate Similarity	NPD4628	Phase 3
0.7049	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD6651	Approved
0.7033	Intermediate Similarity	NPD8434	Phase 2
0.7032	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD7390	Discontinued
0.703	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD6099	Approved
0.7019	Intermediate Similarity	NPD2796	Approved
0.7019	Intermediate Similarity	NPD6100	Approved
0.7019	Intermediate Similarity	NPD1551	Phase 2
0.7018	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD5353	Approved
0.7006	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD422	Phase 1
0.697	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD6559	Discontinued
0.6932	Remote Similarity	NPD5242	Approved
0.6928	Remote Similarity	NPD1608	Approved
0.6918	Remote Similarity	NPD1613	Approved
0.6918	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD4060	Phase 1
0.6913	Remote Similarity	NPD9493	Approved
0.6903	Remote Similarity	NPD1470	Approved
0.6893	Remote Similarity	NPD2403	Approved
0.6889	Remote Similarity	NPD5953	Discontinued
0.6879	Remote Similarity	NPD7768	Phase 2
0.6875	Remote Similarity	NPD7229	Phase 3
0.6875	Remote Similarity	NPD6355	Discontinued
0.6875	Remote Similarity	NPD7435	Discontinued
0.6871	Remote Similarity	NPD2344	Approved
0.6871	Remote Similarity	NPD2346	Discontinued
0.6852	Remote Similarity	NPD2799	Discontinued
0.6851	Remote Similarity	NPD7240	Approved
0.6839	Remote Similarity	NPD1876	Approved
0.6839	Remote Similarity	NPD8320	Phase 1
0.6839	Remote Similarity	NPD8319	Approved
0.6835	Remote Similarity	NPD3027	Phase 3
0.6821	Remote Similarity	NPD4288	Approved
0.68	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.68	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD3268	Approved
0.6786	Remote Similarity	NPD8151	Discontinued
0.678	Remote Similarity	NPD3787	Discontinued
0.6779	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6778	Remote Similarity	NPD7286	Phase 2
0.6768	Remote Similarity	NPD1471	Phase 3
0.6768	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD7266	Discontinued
0.6739	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6732	Remote Similarity	NPD17	Approved
0.6731	Remote Similarity	NPD1283	Approved
0.6723	Remote Similarity	NPD8127	Discontinued
0.672	Remote Similarity	NPD6534	Approved
0.672	Remote Similarity	NPD6535	Approved
0.6719	Remote Similarity	NPD6779	Approved
0.6719	Remote Similarity	NPD6776	Approved
0.6719	Remote Similarity	NPD6780	Approved
0.6719	Remote Similarity	NPD6781	Approved
0.6719	Remote Similarity	NPD6782	Approved
0.6719	Remote Similarity	NPD6777	Approved
0.6719	Remote Similarity	NPD6778	Approved
0.671	Remote Similarity	NPD9717	Approved
0.6707	Remote Similarity	NPD2309	Approved
0.6707	Remote Similarity	NPD5406	Approved
0.6707	Remote Similarity	NPD5405	Approved
0.6707	Remote Similarity	NPD5408	Approved
0.6707	Remote Similarity	NPD2354	Approved
0.6707	Remote Similarity	NPD5404	Approved
0.6688	Remote Similarity	NPD2797	Approved
0.6688	Remote Similarity	NPD1203	Approved
0.6687	Remote Similarity	NPD2313	Discontinued
0.6687	Remote Similarity	NPD1296	Phase 2
0.6686	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD8312	Approved
0.6685	Remote Similarity	NPD8313	Approved
0.6667	Remote Similarity	NPD7874	Approved
0.6667	Remote Similarity	NPD7236	Approved
0.6667	Remote Similarity	NPD5763	Approved
0.6667	Remote Similarity	NPD5762	Approved
0.6667	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD5090	Approved
0.6647	Remote Similarity	NPD6386	Approved
0.6647	Remote Similarity	NPD6273	Approved
0.6647	Remote Similarity	NPD6385	Approved
0.6647	Remote Similarity	NPD5089	Approved
0.6647	Remote Similarity	NPD7003	Approved
0.6646	Remote Similarity	NPD4308	Phase 3
0.6645	Remote Similarity	NPD1201	Approved
0.6644	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD7458	Discontinued
0.6628	Remote Similarity	NPD3455	Phase 2
0.6615	Remote Similarity	NPD7700	Phase 2
0.6615	Remote Similarity	NPD7699	Phase 2
0.6584	Remote Similarity	NPD411	Approved
0.6584	Remote Similarity	NPD6798	Discontinued
0.6582	Remote Similarity	NPD3267	Approved
0.6582	Remote Similarity	NPD3266	Approved

Structure

CID92747 OpenBabel06191715432D 22 24 0 0 1 0 0 0 0 0999 V2000 3.4133 -3.9190 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 2.4049 -1.0000 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 1.8171 -1.8090 0.0000 C 0 0 1 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 1.8171 -0.1910 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 -1.5000 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 -0.0000 -3.0000 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 2.1261 -2.7601 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 -2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 0.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -3.5032 0.0000 O 0 0 0 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 3.1042 -2.9680 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 21 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 6 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 22 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	90654762
ChEMBL	CHEMBL3236513
ZINC

Physicochemical Properties

Molecular Weight:	306.04
ALogP:	-2.0091
MLogP:	2.12
XLogP:	-0.92
# Rotatable Bonds:	6
Polar Surface Area:	130.36
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	22

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