NPASS Natural Product

Natural Product: NPC197137

Natural Product ID:	NPC197137
Common Name:	Deacetylnimbin
IUPAC Name:
Synonyms:	6-Deacetylnimbin
Molecular Formula:	C28H34O8
Standard InCHIKey:	CTBHKOAPXBDFPX-PQYHCQQJSA-N
Standard InCHI:	InChI=1S/C28H34O8/c1-14-16(15-8-10-35-13-15)11-17-21(14)28(4)18(12-20(30)33-5)27(3)19(29)7-9-26(2,25(32)34-6)23(27)22(31)24(28)36-17/h7-10,13,16-18,22-24,31H,11-12H2,1-6H3/t16-,17-,18-,22-,23+,24-,26-,27+,28-/m1/s1
Canonical SMILES:	COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC)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
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	Seeds			PMID[21381696]

Biological Activity

Activity Type	# Activity
IC50	5
Others	9

Activity Type	# Activity
Cell Line	3
Organism	9
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	11600	nM	21381696
NPT81	Cell Line	A549	Homo sapiens	IC50	>	20000	nM	21381696
NPT2	Others	Unspecified		IC50	>	20000	nM	21381696
NPT134	Cell Line	SK-BR-3	Homo sapiens	IC50	>	20000	nM	21381696
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	Activity	=	39.12	%	10.1016/j.cropro.2005.01.009
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	Activity	=	46.75	%	10.1016/j.cropro.2005.01.009
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	Activity	=	0.957	mg/kg/day	10.1016/j.cropro.2005.01.009
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	Activity	=	0.4247	mg/kg/day	10.1016/j.cropro.2005.01.009
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	Activity	=	2.327	mg/kg/day	10.1016/j.cropro.2005.01.009
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Survival	=	74	%	10.1271/bbb.56.1835
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Survival	=	78.5	%	10.1271/bbb.56.1835
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Survival	=	85	%	10.1271/bbb.56.1835
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Survival	=	87.5	%	10.1271/bbb.56.1835

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 NPC197137 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	245
0.1-0.2	938
0.2-0.3	2138
0.3-0.4	3614
0.4-0.5	6921
0.5-0.6	7952
0.6-0.7	7712
0.7-0.8	1026
0.8-0.85	166
0.85-0.9	150
0.9-0.95	26
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9662	High Similarity	NPC116717
0.9474	High Similarity	NPC470118
0.947	High Similarity	NPC296807
0.947	High Similarity	NPC141538
0.947	High Similarity	NPC155939
0.947	High Similarity	NPC92979
0.94	High Similarity	NPC291150
0.9333	High Similarity	NPC5180
0.9286	High Similarity	NPC475226
0.9286	High Similarity	NPC472671
0.9221	High Similarity	NPC214495
0.9221	High Similarity	NPC475066
0.9221	High Similarity	NPC470119
0.9211	High Similarity	NPC470996
0.9205	High Similarity	NPC196846
0.9167	High Similarity	NPC470792
0.9139	High Similarity	NPC234494
0.9139	High Similarity	NPC471001
0.9125	High Similarity	NPC285227
0.9085	High Similarity	NPC33938
0.9079	High Similarity	NPC470997
0.9026	High Similarity	NPC34421
0.9026	High Similarity	NPC98206
0.9026	High Similarity	NPC237259
0.9007	High Similarity	NPC302987
0.9007	High Similarity	NPC471174
0.9	High Similarity	NPC34056
0.8994	High Similarity	NPC307781
0.8994	High Similarity	NPC472670
0.8974	High Similarity	NPC469847
0.8974	High Similarity	NPC472776
0.8974	High Similarity	NPC472777
0.8974	High Similarity	NPC472778
0.8968	High Similarity	NPC264943
0.8961	High Similarity	NPC322546
0.8961	High Similarity	NPC182427
0.8961	High Similarity	NPC29695
0.8961	High Similarity	NPC308205
0.8947	High Similarity	NPC471007
0.894	High Similarity	NPC470999
0.8931	High Similarity	NPC276551
0.8924	High Similarity	NPC5741
0.8924	High Similarity	NPC69028
0.8903	High Similarity	NPC253201
0.8903	High Similarity	NPC302054
0.8896	High Similarity	NPC272590
0.8889	High Similarity	NPC125182
0.8889	High Similarity	NPC69647
0.8889	High Similarity	NPC472654
0.8882	High Similarity	NPC216755
0.8882	High Similarity	NPC472766
0.8882	High Similarity	NPC472765
0.8875	High Similarity	NPC470875
0.8868	High Similarity	NPC469338
0.8868	High Similarity	NPC472773
0.8868	High Similarity	NPC292389
0.8861	High Similarity	NPC477402
0.8846	High Similarity	NPC469336
0.8839	High Similarity	NPC472672
0.8839	High Similarity	NPC471002
0.8839	High Similarity	NPC268905
0.882	High Similarity	NPC472764
0.8812	High Similarity	NPC470940
0.8812	High Similarity	NPC469849
0.8808	High Similarity	NPC251865
0.8805	High Similarity	NPC472771
0.8797	High Similarity	NPC84349
0.8788	High Similarity	NPC478177
0.8782	High Similarity	NPC178932
0.8774	High Similarity	NPC471000
0.8773	High Similarity	NPC475237
0.8773	High Similarity	NPC475641
0.8766	High Similarity	NPC470998
0.8766	High Similarity	NPC195325
0.8765	High Similarity	NPC472673
0.8765	High Similarity	NPC471397
0.8758	High Similarity	NPC255414
0.875	High Similarity	NPC285567
0.875	High Similarity	NPC471168
0.875	High Similarity	NPC477405
0.875	High Similarity	NPC242068
0.875	High Similarity	NPC247563
0.875	High Similarity	NPC283209
0.875	High Similarity	NPC185456
0.8742	High Similarity	NPC470789
0.8726	High Similarity	NPC214541
0.8726	High Similarity	NPC44675
0.8725	High Similarity	NPC90953
0.8718	High Similarity	NPC246164
0.8718	High Similarity	NPC75906
0.8718	High Similarity	NPC121615
0.8718	High Similarity	NPC294511
0.8712	High Similarity	NPC118086
0.8704	High Similarity	NPC472775
0.8704	High Similarity	NPC173516
0.8704	High Similarity	NPC472774
0.8704	High Similarity	NPC476850
0.8704	High Similarity	NPC476861
0.8696	High Similarity	NPC123088
0.8693	High Similarity	NPC471292
0.8688	High Similarity	NPC68848
0.8688	High Similarity	NPC472767
0.8688	High Similarity	NPC329938
0.8684	High Similarity	NPC238843
0.8684	High Similarity	NPC199044
0.8679	High Similarity	NPC477403
0.8679	High Similarity	NPC475967
0.8679	High Similarity	NPC307383
0.8675	High Similarity	NPC121158
0.8671	High Similarity	NPC469485
0.8667	High Similarity	NPC471437
0.8667	High Similarity	NPC94763
0.8667	High Similarity	NPC471632
0.8667	High Similarity	NPC236004
0.8654	High Similarity	NPC18135
0.8642	High Similarity	NPC472141
0.8642	High Similarity	NPC475779
0.8642	High Similarity	NPC121995
0.8639	High Similarity	NPC105395
0.8634	High Similarity	NPC663
0.8634	High Similarity	NPC224394
0.8634	High Similarity	NPC165218
0.8627	High Similarity	NPC5676
0.8625	High Similarity	NPC287559
0.8625	High Similarity	NPC191828
0.8616	High Similarity	NPC472772
0.8616	High Similarity	NPC88007
0.8616	High Similarity	NPC194499
0.8616	High Similarity	NPC261597
0.8616	High Similarity	NPC36655
0.8616	High Similarity	NPC173544
0.8616	High Similarity	NPC299038
0.8608	High Similarity	NPC471175
0.8599	High Similarity	NPC469503
0.8598	High Similarity	NPC470995
0.859	High Similarity	NPC156189
0.859	High Similarity	NPC159927
0.859	High Similarity	NPC469335
0.8589	High Similarity	NPC472282
0.8589	High Similarity	NPC100333
0.8589	High Similarity	NPC472651
0.8589	High Similarity	NPC478179
0.858	High Similarity	NPC476857
0.858	High Similarity	NPC476856
0.858	High Similarity	NPC476858
0.8571	High Similarity	NPC471003
0.8571	High Similarity	NPC263432
0.8571	High Similarity	NPC200782
0.8571	High Similarity	NPC471166
0.8571	High Similarity	NPC471167
0.8571	High Similarity	NPC18986
0.8571	High Similarity	NPC211777
0.8554	High Similarity	NPC469576
0.8553	High Similarity	NPC471169
0.8553	High Similarity	NPC175964
0.8545	High Similarity	NPC159232
0.8544	High Similarity	NPC57998
0.8543	High Similarity	NPC67003
0.8543	High Similarity	NPC56197
0.8537	High Similarity	NPC160651
0.8537	High Similarity	NPC472652
0.8537	High Similarity	NPC271235
0.8528	High Similarity	NPC214600
0.8528	High Similarity	NPC478178
0.8519	High Similarity	NPC472139
0.8519	High Similarity	NPC198047
0.8519	High Similarity	NPC419
0.8516	High Similarity	NPC250228
0.8512	High Similarity	NPC11062
0.8509	High Similarity	NPC25255
0.8503	High Similarity	NPC469633
0.85	High Similarity	NPC167142
0.85	High Similarity	NPC472283
0.85	High Similarity	NPC304692
0.85	High Similarity	NPC187149
0.85	High Similarity	NPC45101
0.85	High Similarity	NPC195954
0.8497	Intermediate Similarity	NPC80635
0.8497	Intermediate Similarity	NPC223415
0.8494	Intermediate Similarity	NPC469848
0.8491	Intermediate Similarity	NPC281258
0.8491	Intermediate Similarity	NPC35000
0.8485	Intermediate Similarity	NPC82602
0.8476	Intermediate Similarity	NPC310572
0.8476	Intermediate Similarity	NPC476853
0.8471	Intermediate Similarity	NPC228842
0.8466	Intermediate Similarity	NPC470182
0.8466	Intermediate Similarity	NPC27541
0.8466	Intermediate Similarity	NPC126984
0.8466	Intermediate Similarity	NPC62692
0.8466	Intermediate Similarity	NPC61967
0.8462	Intermediate Similarity	NPC470938
0.8457	Intermediate Similarity	NPC5079
0.8457	Intermediate Similarity	NPC472668
0.8457	Intermediate Similarity	NPC82851
0.8457	Intermediate Similarity	NPC207978
0.8457	Intermediate Similarity	NPC193798
0.8457	Intermediate Similarity	NPC188649
0.8447	Intermediate Similarity	NPC262872
0.8446	Intermediate Similarity	NPC218838

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC197137 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	244
0.1-0.2	848
0.2-0.3	2105
0.3-0.4	2611
0.4-0.5	2015
0.5-0.6	999
0.6-0.7	321
0.7-0.8	15
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8261	Intermediate Similarity	NPD5760	Phase 2
0.8261	Intermediate Similarity	NPD5761	Phase 2
0.815	Intermediate Similarity	NPD8434	Phase 2
0.7965	Intermediate Similarity	NPD6764	Approved
0.7965	Intermediate Similarity	NPD6765	Approved
0.7844	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD6784	Approved
0.7784	Intermediate Similarity	NPD6785	Approved
0.7625	Intermediate Similarity	NPD4628	Phase 3
0.7241	Intermediate Similarity	NPD8127	Discontinued
0.7222	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD6273	Approved
0.7134	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD6559	Discontinued
0.7059	Intermediate Similarity	NPD3226	Approved
0.7018	Intermediate Similarity	NPD6599	Discontinued
0.7	Intermediate Similarity	NPD8404	Phase 2
0.6994	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD7819	Suspended
0.6971	Remote Similarity	NPD7075	Discontinued
0.6941	Remote Similarity	NPD920	Approved
0.6914	Remote Similarity	NPD4966	Approved
0.6914	Remote Similarity	NPD4965	Approved
0.6914	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD4967	Phase 2
0.6909	Remote Similarity	NPD5762	Approved
0.6909	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD5763	Approved
0.6909	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD6004	Phase 3
0.6909	Remote Similarity	NPD1471	Phase 3
0.6909	Remote Similarity	NPD6005	Phase 3
0.6909	Remote Similarity	NPD6002	Phase 3
0.6906	Remote Similarity	NPD5844	Phase 1
0.6905	Remote Similarity	NPD7236	Approved
0.686	Remote Similarity	NPD7458	Discontinued
0.6854	Remote Similarity	NPD1247	Approved
0.6854	Remote Similarity	NPD7199	Phase 2
0.6851	Remote Similarity	NPD7799	Discontinued
0.6851	Remote Similarity	NPD3818	Discontinued
0.6851	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD6801	Discontinued
0.6836	Remote Similarity	NPD6234	Discontinued
0.6836	Remote Similarity	NPD919	Approved
0.6824	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6811	Remote Similarity	NPD8312	Approved
0.6811	Remote Similarity	NPD8313	Approved
0.681	Remote Similarity	NPD6355	Discontinued
0.6802	Remote Similarity	NPD7239	Suspended
0.6798	Remote Similarity	NPD5494	Approved
0.6796	Remote Similarity	NPD7473	Discontinued
0.6793	Remote Similarity	NPD7685	Pre-registration
0.6788	Remote Similarity	NPD2799	Discontinued
0.6786	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD7411	Suspended
0.6765	Remote Similarity	NPD6799	Approved
0.6761	Remote Similarity	NPD3817	Phase 2
0.6761	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6758	Remote Similarity	NPD7228	Approved
0.6743	Remote Similarity	NPD37	Approved
0.6725	Remote Similarity	NPD2533	Approved
0.6725	Remote Similarity	NPD2534	Approved
0.6725	Remote Similarity	NPD2532	Approved
0.6724	Remote Similarity	NPD4380	Phase 2
0.6723	Remote Similarity	NPD3882	Suspended
0.672	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD2346	Discontinued
0.6706	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD5647	Approved
0.6686	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD4110	Phase 3
0.6685	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5402	Approved
0.6667	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6653	Approved
0.665	Remote Similarity	NPD7497	Discontinued
0.6649	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD1934	Approved
0.6646	Remote Similarity	NPD1608	Approved
0.6646	Remote Similarity	NPD4140	Approved
0.663	Remote Similarity	NPD6232	Discontinued
0.6629	Remote Similarity	NPD7028	Phase 2
0.6627	Remote Similarity	NPD2800	Approved
0.6614	Remote Similarity	NPD8150	Discontinued
0.6613	Remote Similarity	NPD7240	Approved
0.6607	Remote Similarity	NPD2344	Approved
0.6606	Remote Similarity	NPD5735	Approved
0.6599	Remote Similarity	NPD3057	Approved
0.6596	Remote Similarity	NPD8407	Phase 2
0.6595	Remote Similarity	NPD7074	Phase 3
0.6592	Remote Similarity	NPD3749	Approved
0.6588	Remote Similarity	NPD8166	Discontinued
0.6588	Remote Similarity	NPD3750	Approved
0.6585	Remote Similarity	NPD8032	Phase 2
0.6584	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD4107	Approved
0.6576	Remote Similarity	NPD2163	Approved
0.6571	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD6166	Phase 2
0.6557	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD5403	Approved
0.6541	Remote Similarity	NPD7054	Approved
0.6541	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD5401	Approved
0.6529	Remote Similarity	NPD1243	Approved
0.6524	Remote Similarity	NPD3268	Approved
0.6524	Remote Similarity	NPD2313	Discontinued
0.6524	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD8368	Discontinued
0.6517	Remote Similarity	NPD2801	Approved
0.6517	Remote Similarity	NPD1465	Phase 2
0.6517	Remote Similarity	NPD8455	Phase 2
0.6515	Remote Similarity	NPD3533	Approved
0.6515	Remote Similarity	NPD2972	Approved
0.6505	Remote Similarity	NPD7472	Approved
0.6503	Remote Similarity	NPD3926	Phase 2
0.6491	Remote Similarity	NPD7003	Approved
0.6489	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6488	Remote Similarity	NPD3748	Approved
0.6476	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD2424	Discontinued
0.6471	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6467	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6465	Remote Similarity	NPD4482	Phase 3
0.6456	Remote Similarity	NPD17	Approved
0.6456	Remote Similarity	NPD1778	Approved
0.6453	Remote Similarity	NPD2309	Approved
0.645	Remote Similarity	NPD6100	Approved
0.645	Remote Similarity	NPD1551	Phase 2
0.645	Remote Similarity	NPD6099	Approved
0.645	Remote Similarity	NPD2796	Approved
0.6448	Remote Similarity	NPD6808	Phase 2
0.6448	Remote Similarity	NPD7229	Phase 3
0.6444	Remote Similarity	NPD7057	Phase 3
0.6444	Remote Similarity	NPD7058	Phase 2
0.6442	Remote Similarity	NPD9494	Approved
0.6438	Remote Similarity	NPD3972	Approved
0.6437	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6436	Remote Similarity	NPD7251	Discontinued
0.6432	Remote Similarity	NPD2491	Approved
0.6429	Remote Similarity	NPD7097	Phase 1
0.6424	Remote Similarity	NPD6798	Discontinued
0.6424	Remote Similarity	NPD3764	Approved
0.6407	Remote Similarity	NPD230	Phase 1
0.6407	Remote Similarity	NPD447	Suspended
0.6404	Remote Similarity	NPD6385	Approved
0.6404	Remote Similarity	NPD6386	Approved
0.6402	Remote Similarity	NPD7808	Phase 3
0.6402	Remote Similarity	NPD6832	Phase 2
0.6398	Remote Similarity	NPD3751	Discontinued
0.6393	Remote Similarity	NPD6959	Discontinued
0.6391	Remote Similarity	NPD7033	Discontinued
0.6386	Remote Similarity	NPD6663	Approved
0.6383	Remote Similarity	NPD6797	Phase 2
0.6374	Remote Similarity	NPD1549	Phase 2
0.6369	Remote Similarity	NPD9092	Discovery
0.6364	Remote Similarity	NPD7095	Approved
0.6364	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD7315	Approved
0.6358	Remote Similarity	NPD2354	Approved
0.6358	Remote Similarity	NPD3887	Approved
0.6358	Remote Similarity	NPD8651	Approved
0.6358	Remote Similarity	NPD6190	Approved
0.6354	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6354	Remote Similarity	NPD7768	Phase 2
0.6353	Remote Similarity	NPD2438	Suspended
0.6353	Remote Similarity	NPD2935	Discontinued
0.635	Remote Similarity	NPD3448	Approved
0.6347	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6347	Remote Similarity	NPD4060	Phase 1
0.6346	Remote Similarity	NPD7157	Approved
0.6341	Remote Similarity	NPD5676	Approved
0.6329	Remote Similarity	NPD9545	Approved
0.6325	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6319	Remote Similarity	NPD3267	Approved
0.6319	Remote Similarity	NPD6362	Approved
0.6319	Remote Similarity	NPD1049	Clinical (unspecified phase)
0.6319	Remote Similarity	NPD3266	Approved
0.6318	Remote Similarity	NPD7435	Discontinued
0.6316	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.631	Remote Similarity	NPD7177	Discontinued
0.6307	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6303	Remote Similarity	NPD7907	Approved
0.6301	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6298	Remote Similarity	NPD5353	Approved
0.6298	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6292	Remote Similarity	NPD2651	Approved
0.6292	Remote Similarity	NPD2649	Approved
0.629	Remote Similarity	NPD2403	Approved
0.6289	Remote Similarity	NPD8361	Approved
0.6289	Remote Similarity	NPD8360	Approved

Structure

CID197137 OpenBabel06191715582D 36 40 0 0 1 0 0 0 0 0999 V2000 -0.8129 -3.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 0.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 -2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -2.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 -5.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3789 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 -1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 -2.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 -2.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 -0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 -2.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4776 -3.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8161 -2.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 -2.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6560 -1.9173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8277 -0.4847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6598 -1.9077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3018 -1.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 -3.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 -0.0117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4820 -0.4864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8400 -0.4850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8226 0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 -0.0131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4812 -1.4344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8392 -1.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3009 -2.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 -2.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 1.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 1.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -4.4994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8596 0.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 -3.6316 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 14 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 26 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 16 15 1 6 0 0 0 17 11 1 1 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 27 1 1 0 0 0 18 28 1 0 0 0 0 19 27 1 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 20 33 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 31 1 6 0 0 0 23 26 1 1 0 0 0 23 27 1 0 0 0 0 24 28 1 6 0 0 0 24 36 1 0 0 0 0 25 26 1 0 0 0 0 25 32 2 0 0 0 0 25 34 1 0 0 0 0 26 2 1 1 0 0 0 27 3 1 1 0 0 0 28 4 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10505484
ChEMBL	CHEMBL1774398
ZINC

Physicochemical Properties

Molecular Weight:	498.23
ALogP:	0.6329
MLogP:	3.66
XLogP:	0.771
# Rotatable Bonds:	13
Polar Surface Area:	112.27
# H-Bond Aceptor:	7
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	36

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs