NPASS Natural Product

Natural Product: NPC116838

Natural Product ID:	NPC116838
Common Name:	9-(3,4-Dimethoxyphenyl)-5-Hydroxy-6H-[2]Benzofuro[5,6-F][1,3]Benzodioxol-8-One
IUPAC Name:	9-(3,4-dimethoxyphenyl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Synonyms:
Molecular Formula:	C21H16O7
Standard InCHIKey:	ZYUVOQCJYNAWNV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H16O7/c1-24-14-4-3-10(5-15(14)25-2)18-11-6-16-17(28-9-27-16)7-12(11)20(22)13-8-26-21(23)19(13)18/h3-7,22H,8-9H2,1-2H3
Canonical SMILES:	COc1cc(ccc1OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO16896	Justicia ciliata	Species	Acanthaceae	Eukaryota	PMID[10425143]
NPO1484	Bupleurum scorzonerifolium	Species	Apiaceae	Eukaryota	TCM_Taiwan*
NPO20518	Polygala chinensis	Species	Polygalaceae	Eukaryota	TCM_Taiwan*
NPO20518	Polygala chinensis	Species	Polygalaceae	Eukaryota	TCMID*
NPO1484	Bupleurum scorzonerifolium	Species	Apiaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	81900	nM	10.1007/s00044-011-9937-1
NPT91	Cell Line	KB	Homo sapiens	IC50	=	45200	nM	10.1007/s00044-011-9937-1
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	100000	nM	10.1007/s00044-011-9937-1
NPT81	Cell Line	A549	Homo sapiens	IC50	=	39500	nM	10.1007/s00044-011-9937-1

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 NPC116838 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	284
0.1-0.2	1145
0.2-0.3	2121
0.3-0.4	4725
0.4-0.5	7559
0.5-0.6	3306
0.6-0.7	3866
0.7-0.8	7110
0.8-0.85	659
0.85-0.9	75
0.9-0.95	32
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC22130
0.9742	High Similarity	NPC198796
0.9682	High Similarity	NPC474042
0.9682	High Similarity	NPC174734
0.9673	High Similarity	NPC115123
0.9673	High Similarity	NPC239113
0.956	High Similarity	NPC117911
0.9487	High Similarity	NPC78944
0.9484	High Similarity	NPC143328
0.9484	High Similarity	NPC19600
0.9387	High Similarity	NPC196771
0.9321	High Similarity	NPC474075
0.9321	High Similarity	NPC114550
0.9321	High Similarity	NPC471920
0.9321	High Similarity	NPC312006
0.9321	High Similarity	NPC471921
0.9321	High Similarity	NPC129930
0.9321	High Similarity	NPC471922
0.9321	High Similarity	NPC292712
0.9321	High Similarity	NPC20114
0.9304	High Similarity	NPC15212
0.9299	High Similarity	NPC474043
0.9295	High Similarity	NPC109765
0.9264	High Similarity	NPC184624
0.9236	High Similarity	NPC202495
0.9231	High Similarity	NPC234730
0.9207	High Similarity	NPC193377
0.9193	High Similarity	NPC471923
0.9167	High Similarity	NPC54179
0.9156	High Similarity	NPC475722
0.9136	High Similarity	NPC475453
0.9136	High Similarity	NPC473531
0.9096	High Similarity	NPC35266
0.9091	High Similarity	NPC127827
0.9057	High Similarity	NPC125713
0.9051	High Similarity	NPC473900
0.9042	High Similarity	NPC275690
0.9042	High Similarity	NPC161609
0.9038	High Similarity	NPC118332
0.897	High Similarity	NPC473697
0.891	High Similarity	NPC261322
0.8903	High Similarity	NPC181464
0.8902	High Similarity	NPC311912
0.8902	High Similarity	NPC79322
0.8882	High Similarity	NPC167045
0.8882	High Similarity	NPC474770
0.8882	High Similarity	NPC114120
0.8875	High Similarity	NPC163527
0.8875	High Similarity	NPC207584
0.8875	High Similarity	NPC115281
0.8875	High Similarity	NPC19947
0.8875	High Similarity	NPC181168
0.8848	High Similarity	NPC88557
0.8846	High Similarity	NPC24193
0.8827	High Similarity	NPC288149
0.8827	High Similarity	NPC258322
0.8827	High Similarity	NPC191352
0.8812	High Similarity	NPC237946
0.8812	High Similarity	NPC32373
0.8805	High Similarity	NPC103197
0.8805	High Similarity	NPC30009
0.878	High Similarity	NPC474301
0.8779	High Similarity	NPC286301
0.8779	High Similarity	NPC313063
0.8765	High Similarity	NPC268718
0.8765	High Similarity	NPC91634
0.8765	High Similarity	NPC47623
0.8765	High Similarity	NPC96593
0.8765	High Similarity	NPC65784
0.8765	High Similarity	NPC150943
0.8758	High Similarity	NPC296044
0.8758	High Similarity	NPC167098
0.8727	High Similarity	NPC320471
0.8727	High Similarity	NPC118162
0.8727	High Similarity	NPC83049
0.871	High Similarity	NPC471305
0.8683	High Similarity	NPC52598
0.8671	High Similarity	NPC149505
0.8659	High Similarity	NPC144843
0.865	High Similarity	NPC119910
0.8634	High Similarity	NPC472835
0.8625	High Similarity	NPC245948
0.8616	High Similarity	NPC13985
0.8616	High Similarity	NPC210642
0.8606	High Similarity	NPC14294
0.8606	High Similarity	NPC477689
0.8606	High Similarity	NPC116759
0.8599	High Similarity	NPC80230
0.8599	High Similarity	NPC104024
0.8599	High Similarity	NPC101755
0.8599	High Similarity	NPC65574
0.8599	High Similarity	NPC304687
0.8598	High Similarity	NPC319749
0.8589	High Similarity	NPC68619
0.858	High Similarity	NPC316539
0.858	High Similarity	NPC261484
0.858	High Similarity	NPC261090
0.8571	High Similarity	NPC273578
0.8563	High Similarity	NPC471180
0.8562	High Similarity	NPC104353
0.8562	High Similarity	NPC70320
0.8553	High Similarity	NPC300983
0.8547	High Similarity	NPC208797
0.8547	High Similarity	NPC53680
0.8545	High Similarity	NPC19948
0.8545	High Similarity	NPC280778
0.8545	High Similarity	NPC22324
0.8528	High Similarity	NPC82733
0.8528	High Similarity	NPC76458
0.8528	High Similarity	NPC474990
0.8521	High Similarity	NPC178737
0.8521	High Similarity	NPC471181
0.8509	High Similarity	NPC3744
0.8509	High Similarity	NPC137125
0.8494	Intermediate Similarity	NPC475865
0.8491	Intermediate Similarity	NPC262455
0.8491	Intermediate Similarity	NPC145569
0.8491	Intermediate Similarity	NPC177476
0.8491	Intermediate Similarity	NPC216223
0.8485	Intermediate Similarity	NPC216916
0.8485	Intermediate Similarity	NPC131905
0.8485	Intermediate Similarity	NPC100465
0.8485	Intermediate Similarity	NPC469889
0.8485	Intermediate Similarity	NPC99968
0.8485	Intermediate Similarity	NPC209411
0.8485	Intermediate Similarity	NPC239890
0.8485	Intermediate Similarity	NPC152424
0.8481	Intermediate Similarity	NPC39361
0.848	Intermediate Similarity	NPC79736
0.848	Intermediate Similarity	NPC67629
0.8476	Intermediate Similarity	NPC15764
0.8471	Intermediate Similarity	NPC477881
0.8471	Intermediate Similarity	NPC199357
0.8466	Intermediate Similarity	NPC301897
0.8462	Intermediate Similarity	NPC477572
0.8462	Intermediate Similarity	NPC477573
0.8462	Intermediate Similarity	NPC477571
0.8457	Intermediate Similarity	NPC348849
0.8457	Intermediate Similarity	NPC178195
0.8452	Intermediate Similarity	NPC185498
0.8447	Intermediate Similarity	NPC267091
0.8443	Intermediate Similarity	NPC477884
0.8443	Intermediate Similarity	NPC222531
0.8438	Intermediate Similarity	NPC24425
0.8434	Intermediate Similarity	NPC473445
0.8434	Intermediate Similarity	NPC42797
0.843	Intermediate Similarity	NPC267549
0.843	Intermediate Similarity	NPC47191
0.8428	Intermediate Similarity	NPC40654
0.8428	Intermediate Similarity	NPC262804
0.8424	Intermediate Similarity	NPC139876
0.8421	Intermediate Similarity	NPC469438
0.8418	Intermediate Similarity	NPC3982
0.8412	Intermediate Similarity	NPC469506
0.8409	Intermediate Similarity	NPC205721
0.8402	Intermediate Similarity	NPC211309
0.8395	Intermediate Similarity	NPC178574
0.8395	Intermediate Similarity	NPC65591
0.8395	Intermediate Similarity	NPC295646
0.8385	Intermediate Similarity	NPC303519
0.8385	Intermediate Similarity	NPC32079
0.8385	Intermediate Similarity	NPC119929
0.8385	Intermediate Similarity	NPC243891
0.8385	Intermediate Similarity	NPC477700
0.8383	Intermediate Similarity	NPC45943
0.8383	Intermediate Similarity	NPC100420
0.8383	Intermediate Similarity	NPC291977
0.8375	Intermediate Similarity	NPC668
0.8375	Intermediate Similarity	NPC477695
0.8375	Intermediate Similarity	NPC293757
0.8375	Intermediate Similarity	NPC174512
0.8375	Intermediate Similarity	NPC474965
0.8373	Intermediate Similarity	NPC296540
0.8373	Intermediate Similarity	NPC115624
0.8373	Intermediate Similarity	NPC309335
0.8372	Intermediate Similarity	NPC469397
0.8372	Intermediate Similarity	NPC472723
0.8365	Intermediate Similarity	NPC85734
0.8365	Intermediate Similarity	NPC116019
0.8365	Intermediate Similarity	NPC32058
0.8364	Intermediate Similarity	NPC230531
0.8364	Intermediate Similarity	NPC215400
0.8364	Intermediate Similarity	NPC325122
0.8364	Intermediate Similarity	NPC218818
0.8354	Intermediate Similarity	NPC279605
0.8354	Intermediate Similarity	NPC91694
0.8354	Intermediate Similarity	NPC300603
0.8353	Intermediate Similarity	NPC179240
0.8353	Intermediate Similarity	NPC477883
0.8353	Intermediate Similarity	NPC17219
0.8353	Intermediate Similarity	NPC135370
0.8352	Intermediate Similarity	NPC105591
0.8344	Intermediate Similarity	NPC62051
0.8344	Intermediate Similarity	NPC477691
0.8344	Intermediate Similarity	NPC312763
0.8343	Intermediate Similarity	NPC473094
0.8343	Intermediate Similarity	NPC298847
0.8343	Intermediate Similarity	NPC234331
0.8333	Intermediate Similarity	NPC477699
0.8333	Intermediate Similarity	NPC26386

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC116838 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	295
0.1-0.2	844
0.2-0.3	1460
0.3-0.4	2457
0.4-0.5	2119
0.5-0.6	1224
0.6-0.7	559
0.7-0.8	181
0.8-0.85	13
0.85-0.9	9
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.882	High Similarity	NPD6234	Discontinued
0.8812	High Similarity	NPD4967	Phase 2
0.8812	High Similarity	NPD4966	Approved
0.8812	High Similarity	NPD4965	Approved
0.8773	High Similarity	NPD6232	Discontinued
0.8625	High Similarity	NPD37	Approved
0.8614	High Similarity	NPD7473	Discontinued
0.859	High Similarity	NPD6143	Clinical (unspecified phase)
0.8512	High Similarity	NPD5844	Phase 1
0.8452	Intermediate Similarity	NPD7228	Approved
0.8343	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8263	Intermediate Similarity	NPD7199	Phase 2
0.8199	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8166	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.815	Intermediate Similarity	NPD6559	Discontinued
0.8075	Intermediate Similarity	NPD2534	Approved
0.8075	Intermediate Similarity	NPD2533	Approved
0.8075	Intermediate Similarity	NPD2532	Approved
0.8068	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8046	Intermediate Similarity	NPD7240	Approved
0.8024	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD3818	Discontinued
0.7955	Intermediate Similarity	NPD8312	Approved
0.7955	Intermediate Similarity	NPD8313	Approved
0.791	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD7458	Discontinued
0.7845	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD7003	Approved
0.7806	Intermediate Similarity	NPD3764	Approved
0.7799	Intermediate Similarity	NPD2935	Discontinued
0.7798	Intermediate Similarity	NPD1465	Phase 2
0.7798	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD3226	Approved
0.7764	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD1934	Approved
0.7733	Intermediate Similarity	NPD6959	Discontinued
0.7727	Intermediate Similarity	NPD7074	Phase 3
0.7706	Intermediate Similarity	NPD3882	Suspended
0.7706	Intermediate Similarity	NPD7768	Phase 2
0.7697	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD7819	Suspended
0.7692	Intermediate Similarity	NPD8455	Phase 2
0.7692	Intermediate Similarity	NPD2801	Approved
0.7688	Intermediate Similarity	NPD5408	Approved
0.7688	Intermediate Similarity	NPD5406	Approved
0.7688	Intermediate Similarity	NPD5404	Approved
0.7688	Intermediate Similarity	NPD5405	Approved
0.7674	Intermediate Similarity	NPD5494	Approved
0.767	Intermediate Similarity	NPD7054	Approved
0.7647	Intermediate Similarity	NPD3817	Phase 2
0.764	Intermediate Similarity	NPD2346	Discontinued
0.764	Intermediate Similarity	NPD7685	Pre-registration
0.7636	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7627	Intermediate Similarity	NPD7472	Approved
0.7619	Intermediate Similarity	NPD7680	Approved
0.7607	Intermediate Similarity	NPD4628	Phase 3
0.7607	Intermediate Similarity	NPD3750	Approved
0.76	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD6166	Phase 2
0.7594	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD7229	Phase 3
0.7558	Intermediate Similarity	NPD3749	Approved
0.7546	Intermediate Similarity	NPD6674	Discontinued
0.754	Intermediate Similarity	NPD4420	Approved
0.7532	Intermediate Similarity	NPD1283	Approved
0.7515	Intermediate Similarity	NPD7028	Phase 2
0.7513	Intermediate Similarity	NPD8151	Discontinued
0.75	Intermediate Similarity	NPD7808	Phase 3
0.7486	Intermediate Similarity	NPD5711	Approved
0.7486	Intermediate Similarity	NPD6797	Phase 2
0.7486	Intermediate Similarity	NPD5710	Approved
0.7486	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD2979	Phase 3
0.7471	Intermediate Similarity	NPD7411	Suspended
0.7469	Intermediate Similarity	NPD2438	Suspended
0.7457	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7457	Intermediate Similarity	NPD7075	Discontinued
0.7451	Intermediate Similarity	NPD3705	Approved
0.7444	Intermediate Similarity	NPD7251	Discontinued
0.7438	Intermediate Similarity	NPD1933	Approved
0.7438	Intermediate Similarity	NPD447	Suspended
0.7436	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD7783	Phase 2
0.7435	Intermediate Similarity	NPD7435	Discontinued
0.7429	Intermediate Similarity	NPD8127	Discontinued
0.7425	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7416	Intermediate Similarity	NPD7177	Discontinued
0.7414	Intermediate Similarity	NPD919	Approved
0.7412	Intermediate Similarity	NPD4380	Phase 2
0.7401	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7384	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7382	Intermediate Similarity	NPD5005	Approved
0.7382	Intermediate Similarity	NPD5006	Approved
0.7381	Intermediate Similarity	NPD6273	Approved
0.7375	Intermediate Similarity	NPD4060	Phase 1
0.7374	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD6777	Approved
0.7368	Intermediate Similarity	NPD6780	Approved
0.7368	Intermediate Similarity	NPD6778	Approved
0.7368	Intermediate Similarity	NPD6781	Approved
0.7368	Intermediate Similarity	NPD6782	Approved
0.7368	Intermediate Similarity	NPD6779	Approved
0.7368	Intermediate Similarity	NPD6776	Approved
0.7365	Intermediate Similarity	NPD1511	Approved
0.7341	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD1281	Approved
0.7329	Intermediate Similarity	NPD230	Phase 1
0.732	Intermediate Similarity	NPD4626	Approved
0.7317	Intermediate Similarity	NPD7266	Discontinued
0.731	Intermediate Similarity	NPD6599	Discontinued
0.7306	Intermediate Similarity	NPD7871	Phase 2
0.7306	Intermediate Similarity	NPD7870	Phase 2
0.7301	Intermediate Similarity	NPD3748	Approved
0.7301	Intermediate Similarity	NPD2799	Discontinued
0.7294	Intermediate Similarity	NPD1653	Approved
0.7292	Intermediate Similarity	NPD6823	Phase 2
0.7289	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD1512	Approved
0.7262	Intermediate Similarity	NPD7390	Discontinued
0.7256	Intermediate Similarity	NPD1551	Phase 2
0.7255	Intermediate Similarity	NPD5691	Approved
0.7254	Intermediate Similarity	NPD7696	Phase 3
0.7254	Intermediate Similarity	NPD7698	Approved
0.7254	Intermediate Similarity	NPD7697	Approved
0.7253	Intermediate Similarity	NPD7039	Approved
0.7253	Intermediate Similarity	NPD7038	Approved
0.725	Intermediate Similarity	NPD6798	Discontinued
0.7247	Intermediate Similarity	NPD3926	Phase 2
0.7246	Intermediate Similarity	NPD6190	Approved
0.7243	Intermediate Similarity	NPD8150	Discontinued
0.7232	Intermediate Similarity	NPD1247	Approved
0.7225	Intermediate Similarity	NPD6801	Discontinued
0.7222	Intermediate Similarity	NPD3751	Discontinued
0.7219	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD7874	Approved
0.7195	Intermediate Similarity	NPD4308	Phase 3
0.7195	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD1510	Phase 2
0.7191	Intermediate Similarity	NPD3787	Discontinued
0.7188	Intermediate Similarity	NPD3027	Phase 3
0.7188	Intermediate Similarity	NPD4625	Phase 3
0.7186	Intermediate Similarity	NPD4110	Phase 3
0.7186	Intermediate Similarity	NPD8166	Discontinued
0.7186	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD7999	Approved
0.7178	Intermediate Similarity	NPD1607	Approved
0.7168	Intermediate Similarity	NPD6385	Approved
0.7168	Intermediate Similarity	NPD6386	Approved
0.716	Intermediate Similarity	NPD6799	Approved
0.7152	Intermediate Similarity	NPD2797	Approved
0.7152	Intermediate Similarity	NPD2531	Phase 2
0.7151	Intermediate Similarity	NPD5242	Approved
0.715	Intermediate Similarity	NPD7930	Approved
0.7143	Intermediate Similarity	NPD2313	Discontinued
0.7143	Intermediate Similarity	NPD1651	Approved
0.7143	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5402	Approved
0.7143	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD920	Approved
0.7117	Intermediate Similarity	NPD6355	Discontinued
0.7108	Intermediate Similarity	NPD6005	Phase 3
0.7108	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD6004	Phase 3
0.7108	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD2344	Approved
0.7108	Intermediate Similarity	NPD6002	Phase 3
0.7107	Intermediate Similarity	NPD7701	Phase 2
0.7105	Intermediate Similarity	NPD6534	Approved
0.7105	Intermediate Similarity	NPD6535	Approved
0.7099	Intermediate Similarity	NPD6233	Phase 2
0.7079	Intermediate Similarity	NPD6746	Phase 2
0.7066	Intermediate Similarity	NPD1549	Phase 2
0.7063	Intermediate Similarity	NPD9494	Approved
0.7059	Intermediate Similarity	NPD8434	Phase 2
0.7055	Intermediate Similarity	NPD1240	Approved
0.7055	Intermediate Similarity	NPD1613	Approved
0.7055	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD4477	Approved
0.7048	Intermediate Similarity	NPD4476	Approved
0.7044	Intermediate Similarity	NPD1470	Approved
0.7041	Intermediate Similarity	NPD8319	Approved
0.7041	Intermediate Similarity	NPD8320	Phase 1
0.7037	Intermediate Similarity	NPD3268	Approved
0.7025	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD2800	Approved
0.7024	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD4908	Phase 1
0.7019	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD642	Clinical (unspecified phase)

Structure

CID116838 OpenBabel06191715472D 28 32 0 0 0 0 0 0 0 0999 V2000 1.5388 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5418 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 0.5000 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 1.5388 -0.5000 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 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 -4.0000 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 5.9540 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 14 1 0 0 0 0 5 10 2 0 0 0 0 5 15 1 0 0 0 0 6 11 2 0 0 0 0 6 16 1 0 0 0 0 7 12 2 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	332529
ChEMBL	CHEMBL495476
ZINC

Physicochemical Properties

Molecular Weight:	380.09
ALogP:	-0.9461
MLogP:	3
XLogP:	2.017
# Rotatable Bonds:	6
Polar Surface Area:	83.45
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	28

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