NPASS Natural Product

Natural Product: NPC70092

Natural Product ID:	NPC70092
Common Name:	4-O-Methylnigellidine
IUPAC Name:	4-(1-methoxy-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium-11-yl)phenol
Synonyms:
Molecular Formula:	C19H20N2O2
Standard InCHIKey:	ZQOVLWFKLLPHDB-UHFFFAOYSA-O
Standard InCHI:	InChI=1S/C19H20N2O2/c1-13-11-16-18(17(12-13)23-2)19(14-5-7-15(22)8-6-14)21-10-4-3-9-20(16)21/h5-8,11-12H,3-4,9-10H2,1-2H3/p+1
Canonical SMILES:	COc1cc(C)cc2c1c(=C1C=CC(=O)C=C1)n1[n+]2CCCC1
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
NPO12297	Nigella sativa	Species	Ranunculaceae	Eukaryota	Seeds			PMID[25299458]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	8	%	7775984

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 NPC70092 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	285
0.1-0.2	1911
0.2-0.3	9095
0.3-0.4	3152
0.4-0.5	12255
0.5-0.6	3312
0.6-0.7	857
0.7-0.8	21
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8352	Intermediate Similarity	NPC472191
0.754	Intermediate Similarity	NPC474059
0.7539	Intermediate Similarity	NPC100863
0.75	Intermediate Similarity	NPC22476
0.7344	Intermediate Similarity	NPC194967
0.7292	Intermediate Similarity	NPC230313
0.7222	Intermediate Similarity	NPC475147
0.7189	Intermediate Similarity	NPC285941
0.7127	Intermediate Similarity	NPC299582
0.7113	Intermediate Similarity	NPC243626
0.709	Intermediate Similarity	NPC179704
0.7079	Intermediate Similarity	NPC475133
0.7077	Intermediate Similarity	NPC303214
0.7065	Intermediate Similarity	NPC478075
0.7056	Intermediate Similarity	NPC212163
0.7053	Intermediate Similarity	NPC473007
0.7053	Intermediate Similarity	NPC249405
0.705	Intermediate Similarity	NPC87714
0.7047	Intermediate Similarity	NPC203628
0.7044	Intermediate Similarity	NPC269449
0.702	Intermediate Similarity	NPC127178
0.7015	Intermediate Similarity	NPC477161
0.6995	Remote Similarity	NPC473569
0.6985	Remote Similarity	NPC232600
0.6985	Remote Similarity	NPC295676
0.6984	Remote Similarity	NPC190461
0.6979	Remote Similarity	NPC21425
0.6976	Remote Similarity	NPC119722
0.6973	Remote Similarity	NPC471604
0.6961	Remote Similarity	NPC93653
0.6959	Remote Similarity	NPC1820
0.6957	Remote Similarity	NPC39103
0.6957	Remote Similarity	NPC2770
0.6947	Remote Similarity	NPC314659
0.6944	Remote Similarity	NPC469428
0.694	Remote Similarity	NPC24954
0.6935	Remote Similarity	NPC67904
0.6934	Remote Similarity	NPC115588
0.6931	Remote Similarity	NPC287588
0.6927	Remote Similarity	NPC33902
0.6927	Remote Similarity	NPC276674
0.6923	Remote Similarity	NPC473004
0.6919	Remote Similarity	NPC193906
0.6919	Remote Similarity	NPC23080
0.6908	Remote Similarity	NPC189661
0.6907	Remote Similarity	NPC473008
0.6907	Remote Similarity	NPC5630
0.6907	Remote Similarity	NPC312531
0.6904	Remote Similarity	NPC472193
0.6895	Remote Similarity	NPC197335
0.6884	Remote Similarity	NPC241263
0.6881	Remote Similarity	NPC156728
0.6881	Remote Similarity	NPC244606
0.686	Remote Similarity	NPC478074
0.6856	Remote Similarity	NPC477186
0.685	Remote Similarity	NPC138830
0.685	Remote Similarity	NPC329747
0.6848	Remote Similarity	NPC70172
0.6847	Remote Similarity	NPC246140
0.6847	Remote Similarity	NPC195787
0.6845	Remote Similarity	NPC73280
0.6842	Remote Similarity	NPC283810
0.6842	Remote Similarity	NPC126556
0.6842	Remote Similarity	NPC195636
0.6829	Remote Similarity	NPC477160
0.6821	Remote Similarity	NPC474904
0.6814	Remote Similarity	NPC222561
0.6813	Remote Similarity	NPC301163
0.681	Remote Similarity	NPC77777
0.6802	Remote Similarity	NPC302001
0.6794	Remote Similarity	NPC152768
0.6794	Remote Similarity	NPC148183
0.6786	Remote Similarity	NPC28510
0.6784	Remote Similarity	NPC161804
0.6772	Remote Similarity	NPC473432
0.6769	Remote Similarity	NPC320088
0.6766	Remote Similarity	NPC315957
0.6754	Remote Similarity	NPC85613
0.6754	Remote Similarity	NPC5167
0.6751	Remote Similarity	NPC206109
0.6751	Remote Similarity	NPC114039
0.675	Remote Similarity	NPC234933
0.675	Remote Similarity	NPC17677
0.6745	Remote Similarity	NPC476069
0.6739	Remote Similarity	NPC315498
0.6739	Remote Similarity	NPC230942
0.6737	Remote Similarity	NPC127082
0.6737	Remote Similarity	NPC4669
0.6736	Remote Similarity	NPC84478
0.6735	Remote Similarity	NPC174629
0.6732	Remote Similarity	NPC198160
0.6721	Remote Similarity	NPC126519
0.6721	Remote Similarity	NPC170503
0.6721	Remote Similarity	NPC29647
0.6721	Remote Similarity	NPC203784
0.6715	Remote Similarity	NPC471304
0.6714	Remote Similarity	NPC128476
0.6703	Remote Similarity	NPC204867
0.6702	Remote Similarity	NPC287152
0.6701	Remote Similarity	NPC470483
0.6699	Remote Similarity	NPC475910
0.6685	Remote Similarity	NPC79328
0.6683	Remote Similarity	NPC329793
0.6667	Remote Similarity	NPC218733
0.6667	Remote Similarity	NPC87391
0.6667	Remote Similarity	NPC265642
0.6667	Remote Similarity	NPC132874
0.6667	Remote Similarity	NPC472099
0.6667	Remote Similarity	NPC138615
0.6667	Remote Similarity	NPC71124
0.6667	Remote Similarity	NPC41216
0.6667	Remote Similarity	NPC79213
0.6651	Remote Similarity	NPC159815
0.6651	Remote Similarity	NPC10732
0.665	Remote Similarity	NPC308943
0.665	Remote Similarity	NPC162653
0.6649	Remote Similarity	NPC304659
0.6649	Remote Similarity	NPC7393
0.6649	Remote Similarity	NPC118804
0.6649	Remote Similarity	NPC86144
0.6648	Remote Similarity	NPC476580
0.6647	Remote Similarity	NPC250476
0.6634	Remote Similarity	NPC470484
0.6634	Remote Similarity	NPC285558
0.6633	Remote Similarity	NPC470485
0.662	Remote Similarity	NPC19175
0.662	Remote Similarity	NPC122886
0.6618	Remote Similarity	NPC295898
0.6618	Remote Similarity	NPC288759
0.6618	Remote Similarity	NPC207873
0.6618	Remote Similarity	NPC100573
0.6614	Remote Similarity	NPC85482
0.6609	Remote Similarity	NPC253429
0.6603	Remote Similarity	NPC208284
0.66	Remote Similarity	NPC131017
0.6598	Remote Similarity	NPC176127
0.6593	Remote Similarity	NPC476579
0.6592	Remote Similarity	NPC151171
0.6588	Remote Similarity	NPC55470
0.6588	Remote Similarity	NPC298449
0.6587	Remote Similarity	NPC174672
0.6585	Remote Similarity	NPC162484
0.6584	Remote Similarity	NPC72211
0.6576	Remote Similarity	NPC61013
0.6573	Remote Similarity	NPC473041
0.6571	Remote Similarity	NPC470481
0.6571	Remote Similarity	NPC470482
0.6571	Remote Similarity	NPC116178
0.657	Remote Similarity	NPC212123
0.657	Remote Similarity	NPC193777
0.6569	Remote Similarity	NPC471489
0.6567	Remote Similarity	NPC13880
0.6562	Remote Similarity	NPC477187
0.6559	Remote Similarity	NPC257763
0.6555	Remote Similarity	NPC474366
0.6553	Remote Similarity	NPC301292
0.6553	Remote Similarity	NPC268077
0.6553	Remote Similarity	NPC313112
0.6552	Remote Similarity	NPC5374
0.655	Remote Similarity	NPC254957
0.6546	Remote Similarity	NPC472163
0.6546	Remote Similarity	NPC28368
0.6544	Remote Similarity	NPC231924
0.6543	Remote Similarity	NPC189470
0.6543	Remote Similarity	NPC279527
0.6543	Remote Similarity	NPC214960
0.6541	Remote Similarity	NPC57512
0.6541	Remote Similarity	NPC193410
0.654	Remote Similarity	NPC321166
0.654	Remote Similarity	NPC217903
0.6538	Remote Similarity	NPC223125
0.6537	Remote Similarity	NPC1464
0.6537	Remote Similarity	NPC15987
0.6535	Remote Similarity	NPC70956
0.6535	Remote Similarity	NPC243834
0.6527	Remote Similarity	NPC217277
0.6526	Remote Similarity	NPC305984
0.6524	Remote Similarity	NPC220241
0.6524	Remote Similarity	NPC292143
0.6524	Remote Similarity	NPC295479
0.6524	Remote Similarity	NPC139506
0.6522	Remote Similarity	NPC2295
0.6522	Remote Similarity	NPC477564
0.652	Remote Similarity	NPC121772
0.6517	Remote Similarity	NPC198401
0.6512	Remote Similarity	NPC318525
0.6512	Remote Similarity	NPC10653
0.6508	Remote Similarity	NPC224970
0.6508	Remote Similarity	NPC209377
0.6508	Remote Similarity	NPC223595
0.6508	Remote Similarity	NPC33507
0.6508	Remote Similarity	NPC167724
0.6507	Remote Similarity	NPC174758
0.6507	Remote Similarity	NPC201697
0.6505	Remote Similarity	NPC248117
0.6505	Remote Similarity	NPC207971
0.65	Remote Similarity	NPC204970
0.6497	Remote Similarity	NPC470925
0.6495	Remote Similarity	NPC195120
0.6495	Remote Similarity	NPC87560

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC70092 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	195
0.1-0.2	646
0.2-0.3	1176
0.3-0.4	783
0.4-0.5	3191
0.5-0.6	2584
0.6-0.7	573
0.7-0.8	13
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
0.7688	Intermediate Similarity	NPD2842	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD814	Clinical (unspecified phase)
0.7527	Intermediate Similarity	NPD7479	Phase 2
0.7293	Intermediate Similarity	NPD5183	Approved
0.7293	Intermediate Similarity	NPD5186	Approved
0.7247	Intermediate Similarity	NPD1012	Discontinued
0.7232	Intermediate Similarity	NPD1769	Discontinued
0.7189	Intermediate Similarity	NPD3793	Phase 3
0.7173	Intermediate Similarity	NPD5896	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD1305	Clinical (unspecified phase)
0.7088	Intermediate Similarity	NPD6037	Discontinued
0.7065	Intermediate Similarity	NPD5680	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD4859	Phase 1
0.6968	Remote Similarity	NPD5900	Clinical (unspecified phase)
0.6965	Remote Similarity	NPD6644	Discontinued
0.6963	Remote Similarity	NPD6021	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD5620	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD5071	Phase 2
0.6915	Remote Similarity	NPD5521	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD5560	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD5600	Discontinued
0.6907	Remote Similarity	NPD2843	Phase 2
0.6907	Remote Similarity	NPD2845	Phase 2
0.6905	Remote Similarity	NPD3437	Discontinued
0.6888	Remote Similarity	NPD4591	Clinical (unspecified phase)
0.6888	Remote Similarity	NPD4590	Approved
0.6888	Remote Similarity	NPD6046	Clinical (unspecified phase)
0.6888	Remote Similarity	NPD4539	Phase 1
0.6882	Remote Similarity	NPD4083	Discontinued
0.6882	Remote Similarity	NPD2215	Approved
0.6882	Remote Similarity	NPD2216	Approved
0.6834	Remote Similarity	NPD4668	Phase 2
0.6827	Remote Similarity	NPD4562	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD6321	Discontinued
0.6808	Remote Similarity	NPD3912	Discontinued
0.6802	Remote Similarity	NPD7262	Phase 1
0.68	Remote Similarity	NPD3977	Clinical (unspecified phase)
0.68	Remote Similarity	NPD5547	Clinical (unspecified phase)
0.6798	Remote Similarity	NPD1294	Discontinued
0.6784	Remote Similarity	NPD4979	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD4597	Approved
0.6782	Remote Similarity	NPD4598	Approved
0.678	Remote Similarity	NPD5658	Approved
0.6778	Remote Similarity	NPD6357	Discontinued
0.6778	Remote Similarity	NPD789	Phase 2
0.6774	Remote Similarity	NPD3984	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD3983	Phase 3
0.6772	Remote Similarity	NPD4354	Approved
0.6766	Remote Similarity	NPD1740	Approved
0.6766	Remote Similarity	NPD1739	Approved
0.6757	Remote Similarity	NPD4796	Discontinued
0.6757	Remote Similarity	NPD2190	Approved
0.6755	Remote Similarity	NPD2248	Approved
0.6755	Remote Similarity	NPD2246	Approved
0.6745	Remote Similarity	NPD5433	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD19	Approved
0.6739	Remote Similarity	NPD1742	Approved
0.6739	Remote Similarity	NPD1743	Approved
0.6737	Remote Similarity	NPD5670	Approved
0.6735	Remote Similarity	NPD7630	Phase 3
0.6735	Remote Similarity	NPD7629	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD7628	Phase 3
0.6732	Remote Similarity	NPD2758	Phase 1
0.6719	Remote Similarity	NPD7149	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD4118	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD6874	Approved
0.6716	Remote Similarity	NPD4795	Phase 2
0.6707	Remote Similarity	NPD850	Approved
0.6707	Remote Similarity	NPD848	Approved
0.6707	Remote Similarity	NPD849	Approved
0.6701	Remote Similarity	NPD5641	Discontinued
0.67	Remote Similarity	NPD3515	Approved
0.67	Remote Similarity	NPD3516	Approved
0.6684	Remote Similarity	NPD5603	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD4012	Approved
0.6667	Remote Similarity	NPD3301	Approved
0.6667	Remote Similarity	NPD6877	Discontinued
0.6667	Remote Similarity	NPD6031	Approved
0.6667	Remote Similarity	NPD6365	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6030	Approved
0.6651	Remote Similarity	NPD5632	Approved
0.665	Remote Similarity	NPD6238	Discontinued
0.6649	Remote Similarity	NPD5810	Discontinued
0.6649	Remote Similarity	NPD5847	Phase 1
0.6634	Remote Similarity	NPD4467	Phase 2
0.6634	Remote Similarity	NPD4465	Phase 2
0.6634	Remote Similarity	NPD1768	Approved
0.6633	Remote Similarity	NPD4084	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD2525	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD5938	Phase 3
0.6632	Remote Similarity	NPD7032	Approved
0.663	Remote Similarity	NPD3562	Approved
0.663	Remote Similarity	NPD3564	Approved
0.663	Remote Similarity	NPD3563	Approved
0.6629	Remote Similarity	NPD7753	Approved
0.6629	Remote Similarity	NPD7752	Approved
0.6618	Remote Similarity	NPD4154	Approved
0.6618	Remote Similarity	NPD4082	Approved
0.6617	Remote Similarity	NPD4604	Approved
0.6617	Remote Similarity	NPD4605	Approved
0.6615	Remote Similarity	NPD795	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD1716	Phase 3
0.6612	Remote Similarity	NPD4205	Phase 3
0.6603	Remote Similarity	NPD1945	Phase 1
0.6602	Remote Similarity	NPD3003	Approved
0.6601	Remote Similarity	NPD7255	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD5188	Clinical (unspecified phase)
0.6598	Remote Similarity	NPD1909	Discontinued
0.6597	Remote Similarity	NPD4498	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD2681	Approved
0.6596	Remote Similarity	NPD2680	Approved
0.6589	Remote Similarity	NPD6633	Phase 2
0.6589	Remote Similarity	NPD5930	Phase 3
0.6589	Remote Similarity	NPD6634	Clinical (unspecified phase)
0.6583	Remote Similarity	NPD5937	Approved
0.6583	Remote Similarity	NPD4740	Approved
0.6578	Remote Similarity	NPD7392	Phase 2
0.6571	Remote Similarity	NPD4492	Approved
0.6571	Remote Similarity	NPD4494	Approved
0.6566	Remote Similarity	NPD5928	Phase 1
0.6562	Remote Similarity	NPD5334	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD1424	Approved
0.6553	Remote Similarity	NPD5102	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD2151	Approved
0.6543	Remote Similarity	NPD2162	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD6060	Clinical (unspecified phase)
0.6537	Remote Similarity	NPD6795	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD2476	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD3440	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD1309	Phase 2
0.6524	Remote Similarity	NPD1307	Phase 2
0.6524	Remote Similarity	NPD3570	Phase 2
0.6524	Remote Similarity	NPD6533	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD4201	Clinical (unspecified phase)
0.6517	Remote Similarity	NPD3324	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD3253	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD6461	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD3783	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD4986	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD3511	Discontinued
0.6507	Remote Similarity	NPD4710	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD3866	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD3153	Approved
0.6497	Remote Similarity	NPD3154	Approved
0.6497	Remote Similarity	NPD7045	Clinical (unspecified phase)
0.6495	Remote Similarity	NPD2168	Clinical (unspecified phase)
0.6495	Remote Similarity	NPD6293	Clinical (unspecified phase)
0.6495	Remote Similarity	NPD2167	Clinical (unspecified phase)
0.649	Remote Similarity	NPD5143	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD1861	Discovery
0.6477	Remote Similarity	NPD3156	Discontinued
0.6474	Remote Similarity	NPD4166	Phase 2
0.6468	Remote Similarity	NPD5610	Approved
0.6468	Remote Similarity	NPD1304	Clinical (unspecified phase)
0.6468	Remote Similarity	NPD1038	Approved
0.6462	Remote Similarity	NPD5944	Phase 1
0.6462	Remote Similarity	NPD5945	Phase 1
0.6459	Remote Similarity	NPD3472	Approved
0.6459	Remote Similarity	NPD4022	Approved
0.6457	Remote Similarity	NPD2951	Discontinued
0.6453	Remote Similarity	NPD2952	Discontinued
0.6453	Remote Similarity	NPD5195	Discontinued
0.6452	Remote Similarity	NPD6737	Phase 2
0.6452	Remote Similarity	NPD6738	Phase 2
0.6452	Remote Similarity	NPD5294	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD6719	Approved
0.6447	Remote Similarity	NPD4586	Phase 3
0.6445	Remote Similarity	NPD4493	Discontinued
0.6445	Remote Similarity	NPD683	Approved
0.6439	Remote Similarity	NPD5497	Clinical (unspecified phase)
0.6437	Remote Similarity	NPD9694	Discovery
0.6435	Remote Similarity	NPD6242	Discontinued
0.6432	Remote Similarity	NPD2469	Approved
0.6432	Remote Similarity	NPD4113	Discontinued
0.6432	Remote Similarity	NPD5903	Approved
0.6432	Remote Similarity	NPD2468	Approved
0.6432	Remote Similarity	NPD3349	Phase 2
0.6432	Remote Similarity	NPD5902	Approved
0.6429	Remote Similarity	NPD1381	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD4437	Phase 3
0.6429	Remote Similarity	NPD2166	Phase 3
0.6425	Remote Similarity	NPD5754	Discontinued
0.6425	Remote Similarity	NPD7064	Clinical (unspecified phase)
0.6422	Remote Similarity	NPD5194	Approved
0.6422	Remote Similarity	NPD5197	Approved
0.6422	Remote Similarity	NPD5196	Approved
0.6417	Remote Similarity	NPD3558	Approved
0.6417	Remote Similarity	NPD3556	Approved
0.6417	Remote Similarity	NPD3557	Approved
0.6417	Remote Similarity	NPD3559	Clinical (unspecified phase)
0.6417	Remote Similarity	NPD3560	Approved
0.6416	Remote Similarity	NPD2245	Discovery
0.6414	Remote Similarity	NPD5256	Discontinued
0.6411	Remote Similarity	NPD4596	Phase 1
0.6411	Remote Similarity	NPD1392	Approved
0.641	Remote Similarity	NPD2169	Clinical (unspecified phase)
0.6409	Remote Similarity	NPD1802	Approved

Structure

NPC70092 OpenBabel07101718292D 23 26 0 0 0 0 0 0 0 0999 V2000 0.1180 -4.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 -2.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -3.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 -3.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -2.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -1.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 15 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 14 19 2 3 0 0 0 15 22 2 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M CHG 1 20 1 M END $$$$

External Identifiers

PubChem CID	72201751
ChEMBL	CHEMBL3359701
ZINC

Physicochemical Properties

Molecular Weight:	309.16
ALogP:	-1.1095
MLogP:	3.11
XLogP:	2.336
# Rotatable Bonds:	3
Polar Surface Area:	33.98
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	23

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