NPASS Natural Product

Natural Product: NPC291150

Natural Product ID:	NPC291150
Common Name:	n.a.
IUPAC Name:
Synonyms:	28-Deoxonimbolide
Molecular Formula:	C27H32O6
Standard InCHIKey:	CWGBIWRWBCYASK-LMHNVORZSA-N
Standard InCHI:	InChI=1S/C27H32O6/c1-14-16(15-7-9-31-12-15)10-17-21(14)27(4)18(11-20(29)30-5)26(3)19(28)6-8-25(2)13-32-22(23(25)26)24(27)33-17/h6-9,12,16-18,22-24H,10-11,13H2,1-5H3/t16-,17-,18-,22-,23+,24-,25+,26+,27-/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]2[C@@H]3[C@]1(C)C(=O)C=C[C@@]3(C)CO2
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				PMID[2614419]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	Seeds			PMID[21381696]

Biological Activity

Activity Type	# Activity
ED50	7
IC50	6
Others	9

Activity Type	# Activity
Cell Line	17
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		ED50	=	1.34	ug/ml	2614419
NPT1851	Cell Line	Col2	Homo sapiens	ED50	=	1.81	ug/ml	2614419
NPT453	Cell Line	HT-1080	Homo sapiens	ED50	=	1.04	ug/ml	2614419
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	=	0.84	ug/ml	2614419
NPT147	Cell Line	SK-MEL-2	Homo sapiens	ED50	=	2.05	ug/ml	2614419
NPT91	Cell Line	KB	Homo sapiens	ED50	=	1.3	ug/ml	2614419
NPT168	Cell Line	P388	Mus musculus	ED50	=	0.66	ug/ml	2614419
NPT134	Cell Line	SK-BR-3	Homo sapiens	IC50	=	1700	nM	21381696
NPT2	Others	Unspecified		IC50	=	2400	nM	21381696
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	2700	nM	21381696
NPT81	Cell Line	A549	Homo sapiens	IC50	=	9300	nM	21381696
NPT2	Others	Unspecified		IC50	=	14200	nM	21381696
NPT2	Others	Unspecified		IC50	=	2700	nM	21381696
NPT2	Others	Unspecified		Ratio IC50	=	1		21381696
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	3.5	%	21381696
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	73.7	%	21381696
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	11.8	%	21381696
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	10.9	%	21381696
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	3.4	%	21381696
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	49.8	%	21381696
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	28.1	%	21381696
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	18.7	%	21381696

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 NPC291150 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	277
0.1-0.2	1171
0.2-0.3	2145
0.3-0.4	4389
0.4-0.5	8166
0.5-0.6	7408
0.6-0.7	6540
0.7-0.8	496
0.8-0.85	222
0.85-0.9	55
0.9-0.95	18
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.993	High Similarity	NPC5180
0.9724	High Similarity	NPC116717
0.9452	High Similarity	NPC471001
0.94	High Similarity	NPC197137
0.9262	High Similarity	NPC308205
0.9262	High Similarity	NPC322546
0.9247	High Similarity	NPC470999
0.9178	High Similarity	NPC34056
0.9145	High Similarity	NPC470118
0.9139	High Similarity	NPC141538
0.9139	High Similarity	NPC296807
0.9139	High Similarity	NPC155939
0.9133	High Similarity	NPC471002
0.9067	High Similarity	NPC471000
0.902	High Similarity	NPC469847
0.902	High Similarity	NPC214495
0.902	High Similarity	NPC470119
0.9013	High Similarity	NPC92979
0.9007	High Similarity	NPC182427
0.9007	High Similarity	NPC29695
0.898	High Similarity	NPC238843
0.898	High Similarity	NPC199044
0.8882	High Similarity	NPC470996
0.8874	High Similarity	NPC196846
0.8859	High Similarity	NPC471292
0.8846	High Similarity	NPC471003
0.8839	High Similarity	NPC475226
0.8836	High Similarity	NPC56197
0.8816	High Similarity	NPC272590
0.8812	High Similarity	NPC285227
0.8808	High Similarity	NPC234494
0.88	High Similarity	NPC471174
0.879	High Similarity	NPC471168
0.8782	High Similarity	NPC191828
0.8774	High Similarity	NPC475066
0.8734	High Similarity	NPC61967
0.8718	High Similarity	NPC472671
0.8693	High Similarity	NPC18135
0.8675	High Similarity	NPC216755
0.8675	High Similarity	NPC302987
0.8675	High Similarity	NPC71821
0.8658	High Similarity	NPC223415
0.8658	High Similarity	NPC470741
0.8645	High Similarity	NPC471175
0.8636	High Similarity	NPC33938
0.8636	High Similarity	NPC246164
0.8627	High Similarity	NPC469335
0.8627	High Similarity	NPC470997
0.8627	High Similarity	NPC159927
0.8627	High Similarity	NPC156189
0.8608	High Similarity	NPC471167
0.8608	High Similarity	NPC470792
0.8608	High Similarity	NPC471166
0.86	High Similarity	NPC251865
0.859	High Similarity	NPC175964
0.859	High Similarity	NPC471169
0.8581	High Similarity	NPC237259
0.8581	High Similarity	NPC34421
0.8581	High Similarity	NPC98206
0.8562	High Similarity	NPC472654
0.8562	High Similarity	NPC195325
0.8553	High Similarity	NPC255414
0.8543	High Similarity	NPC185456
0.8535	High Similarity	NPC167142
0.8535	High Similarity	NPC472283
0.8533	High Similarity	NPC80635
0.8528	High Similarity	NPC469848
0.8526	High Similarity	NPC264943
0.8523	High Similarity	NPC20500
0.8516	High Similarity	NPC268905
0.8506	High Similarity	NPC196864
0.8506	High Similarity	NPC477404
0.85	High Similarity	NPC126984
0.85	High Similarity	NPC27541
0.85	High Similarity	NPC62692
0.8497	Intermediate Similarity	NPC471007
0.8491	Intermediate Similarity	NPC197596
0.8491	Intermediate Similarity	NPC472668
0.8481	Intermediate Similarity	NPC84349
0.8472	Intermediate Similarity	NPC298190
0.8471	Intermediate Similarity	NPC204663
0.8467	Intermediate Similarity	NPC121158
0.8462	Intermediate Similarity	NPC178932
0.8447	Intermediate Similarity	NPC307781
0.8447	Intermediate Similarity	NPC472670
0.8442	Intermediate Similarity	NPC69647
0.8442	Intermediate Similarity	NPC470790
0.8442	Intermediate Similarity	NPC470791
0.8442	Intermediate Similarity	NPC125182
0.8438	Intermediate Similarity	NPC469338
0.8438	Intermediate Similarity	NPC224394
0.8438	Intermediate Similarity	NPC472669
0.8438	Intermediate Similarity	NPC663
0.8438	Intermediate Similarity	NPC292389
0.8431	Intermediate Similarity	NPC221809
0.8418	Intermediate Similarity	NPC472776
0.8418	Intermediate Similarity	NPC472778
0.8418	Intermediate Similarity	NPC195131
0.8418	Intermediate Similarity	NPC472777
0.8408	Intermediate Similarity	NPC214541
0.8408	Intermediate Similarity	NPC25351
0.8408	Intermediate Similarity	NPC469850
0.8408	Intermediate Similarity	NPC44675
0.8408	Intermediate Similarity	NPC469336
0.8397	Intermediate Similarity	NPC294511
0.8397	Intermediate Similarity	NPC121615
0.8397	Intermediate Similarity	NPC476201
0.8397	Intermediate Similarity	NPC472672
0.8397	Intermediate Similarity	NPC75906
0.8395	Intermediate Similarity	NPC476224
0.8395	Intermediate Similarity	NPC472764
0.8389	Intermediate Similarity	NPC90953
0.8385	Intermediate Similarity	NPC470940
0.8385	Intermediate Similarity	NPC469849
0.8385	Intermediate Similarity	NPC276551
0.8375	Intermediate Similarity	NPC69028
0.8375	Intermediate Similarity	NPC472771
0.8375	Intermediate Similarity	NPC5741
0.8373	Intermediate Similarity	NPC478177
0.8365	Intermediate Similarity	NPC474932
0.8365	Intermediate Similarity	NPC477403
0.8356	Intermediate Similarity	NPC471006
0.8354	Intermediate Similarity	NPC60973
0.8354	Intermediate Similarity	NPC209364
0.8354	Intermediate Similarity	NPC475641
0.8354	Intermediate Similarity	NPC475237
0.8344	Intermediate Similarity	NPC302054
0.8344	Intermediate Similarity	NPC327922
0.8344	Intermediate Similarity	NPC472766
0.8344	Intermediate Similarity	NPC472765
0.8344	Intermediate Similarity	NPC253201
0.8333	Intermediate Similarity	NPC470875
0.8333	Intermediate Similarity	NPC472141
0.8323	Intermediate Similarity	NPC472773
0.8323	Intermediate Similarity	NPC419
0.8323	Intermediate Similarity	NPC470998
0.8323	Intermediate Similarity	NPC285567
0.8323	Intermediate Similarity	NPC283209
0.8323	Intermediate Similarity	NPC476197
0.8323	Intermediate Similarity	NPC165218
0.8322	Intermediate Similarity	NPC236532
0.8313	Intermediate Similarity	NPC305016
0.8313	Intermediate Similarity	NPC477402
0.8313	Intermediate Similarity	NPC287559
0.8311	Intermediate Similarity	NPC146872
0.8302	Intermediate Similarity	NPC286722
0.8302	Intermediate Similarity	NPC299038
0.8302	Intermediate Similarity	NPC261597
0.8301	Intermediate Similarity	NPC56731
0.8293	Intermediate Similarity	NPC118086
0.8291	Intermediate Similarity	NPC476262
0.8288	Intermediate Similarity	NPC471817
0.8282	Intermediate Similarity	NPC476850
0.8282	Intermediate Similarity	NPC478179
0.8282	Intermediate Similarity	NPC173516
0.8282	Intermediate Similarity	NPC476861
0.828	Intermediate Similarity	NPC84063
0.8272	Intermediate Similarity	NPC123088
0.8269	Intermediate Similarity	NPC476936
0.8269	Intermediate Similarity	NPC228842
0.8261	Intermediate Similarity	NPC470939
0.8261	Intermediate Similarity	NPC472767
0.8261	Intermediate Similarity	NPC6326
0.8261	Intermediate Similarity	NPC329938
0.8261	Intermediate Similarity	NPC68848
0.8261	Intermediate Similarity	NPC18986
0.8255	Intermediate Similarity	NPC470742
0.8255	Intermediate Similarity	NPC310043
0.8253	Intermediate Similarity	NPC94763
0.8253	Intermediate Similarity	NPC236004
0.825	Intermediate Similarity	NPC307383
0.825	Intermediate Similarity	NPC237155
0.825	Intermediate Similarity	NPC473473
0.825	Intermediate Similarity	NPC475967
0.825	Intermediate Similarity	NPC475295
0.8239	Intermediate Similarity	NPC469485
0.8239	Intermediate Similarity	NPC104736
0.8239	Intermediate Similarity	NPC263265
0.8239	Intermediate Similarity	NPC107646
0.8235	Intermediate Similarity	NPC242068
0.8235	Intermediate Similarity	NPC142113
0.8235	Intermediate Similarity	NPC247563
0.8232	Intermediate Similarity	NPC472673
0.8232	Intermediate Similarity	NPC471397
0.8228	Intermediate Similarity	NPC30222
0.8228	Intermediate Similarity	NPC57998
0.8224	Intermediate Similarity	NPC473152
0.8221	Intermediate Similarity	NPC478178
0.8212	Intermediate Similarity	NPC148374
0.8212	Intermediate Similarity	NPC67003
0.821	Intermediate Similarity	NPC469846
0.821	Intermediate Similarity	NPC476035
0.821	Intermediate Similarity	NPC14499
0.821	Intermediate Similarity	NPC475039
0.821	Intermediate Similarity	NPC477405
0.8205	Intermediate Similarity	NPC329180
0.8199	Intermediate Similarity	NPC470789
0.8199	Intermediate Similarity	NPC25255
0.8194	Intermediate Similarity	NPC137570
0.8194	Intermediate Similarity	NPC250228

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC291150 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	282
0.1-0.2	973
0.2-0.3	2054
0.3-0.4	2702
0.4-0.5	2002
0.5-0.6	887
0.6-0.7	246
0.7-0.8	15
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
0.795	Intermediate Similarity	NPD5761	Phase 2
0.795	Intermediate Similarity	NPD5760	Phase 2
0.7866	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD6765	Approved
0.7674	Intermediate Similarity	NPD6764	Approved
0.7657	Intermediate Similarity	NPD8434	Phase 2
0.75	Intermediate Similarity	NPD6784	Approved
0.75	Intermediate Similarity	NPD6785	Approved
0.7312	Intermediate Similarity	NPD4628	Phase 3
0.7125	Intermediate Similarity	NPD1471	Phase 3
0.7048	Intermediate Similarity	NPD920	Approved
0.7045	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD919	Approved
0.7019	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD6273	Approved
0.6954	Remote Similarity	NPD1247	Approved
0.6928	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6599	Discontinued
0.6909	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD5494	Approved
0.6857	Remote Similarity	NPD8127	Discontinued
0.6802	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD7819	Suspended
0.6792	Remote Similarity	NPD8032	Phase 2
0.6765	Remote Similarity	NPD7458	Discontinued
0.6765	Remote Similarity	NPD3226	Approved
0.6754	Remote Similarity	NPD4107	Approved
0.6739	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD1243	Approved
0.6687	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD3748	Approved
0.6687	Remote Similarity	NPD2799	Discontinued
0.6686	Remote Similarity	NPD7075	Discontinued
0.6667	Remote Similarity	NPD17	Approved
0.6667	Remote Similarity	NPD6799	Approved
0.6647	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD2796	Approved
0.6645	Remote Similarity	NPD3972	Approved
0.6632	Remote Similarity	NPD4482	Phase 3
0.663	Remote Similarity	NPD5844	Phase 1
0.6629	Remote Similarity	NPD6808	Phase 2
0.6627	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6612	Remote Similarity	NPD6559	Discontinued
0.6607	Remote Similarity	NPD7236	Approved
0.6606	Remote Similarity	NPD6005	Phase 3
0.6606	Remote Similarity	NPD6004	Phase 3
0.6606	Remote Similarity	NPD5762	Approved
0.6606	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD5763	Approved
0.6606	Remote Similarity	NPD6002	Phase 3
0.6606	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6605	Remote Similarity	NPD6355	Discontinued
0.6592	Remote Similarity	NPD3926	Phase 2
0.659	Remote Similarity	NPD7411	Suspended
0.6587	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD4110	Phase 3
0.6584	Remote Similarity	NPD8404	Phase 2
0.6571	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD6801	Discontinued
0.6548	Remote Similarity	NPD3887	Approved
0.6538	Remote Similarity	NPD1608	Approved
0.6534	Remote Similarity	NPD3882	Suspended
0.6534	Remote Similarity	NPD4967	Phase 2
0.6534	Remote Similarity	NPD4966	Approved
0.6534	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6534	Remote Similarity	NPD4965	Approved
0.6532	Remote Similarity	NPD7028	Phase 2
0.6529	Remote Similarity	NPD2532	Approved
0.6529	Remote Similarity	NPD2534	Approved
0.6529	Remote Similarity	NPD2533	Approved
0.6519	Remote Similarity	NPD3267	Approved
0.6519	Remote Similarity	NPD1049	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD3266	Approved
0.6519	Remote Similarity	NPD7473	Discontinued
0.6506	Remote Similarity	NPD2344	Approved
0.6506	Remote Similarity	NPD2346	Discontinued
0.65	Remote Similarity	NPD6832	Phase 2
0.6497	Remote Similarity	NPD3749	Approved
0.6494	Remote Similarity	NPD6385	Approved
0.6494	Remote Similarity	NPD6386	Approved
0.6488	Remote Similarity	NPD3750	Approved
0.6484	Remote Similarity	NPD7799	Discontinued
0.648	Remote Similarity	NPD7199	Phase 2
0.6477	Remote Similarity	NPD3817	Phase 2
0.6477	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6461	Remote Similarity	NPD6234	Discontinued
0.6456	Remote Similarity	NPD1876	Approved
0.6452	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6446	Remote Similarity	NPD2438	Suspended
0.6442	Remote Similarity	NPD4140	Approved
0.6429	Remote Similarity	NPD2800	Approved
0.6424	Remote Similarity	NPD1241	Discontinued
0.642	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.642	Remote Similarity	NPD3268	Approved
0.642	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6416	Remote Similarity	NPD7239	Suspended
0.6412	Remote Similarity	NPD6652	Clinical (unspecified phase)
0.6409	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6396	Remote Similarity	NPD7497	Discontinued
0.6395	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6393	Remote Similarity	NPD2163	Approved
0.6393	Remote Similarity	NPD3818	Discontinued
0.6392	Remote Similarity	NPD5327	Phase 3
0.6391	Remote Similarity	NPD8166	Discontinued
0.6391	Remote Similarity	NPD7003	Approved
0.6384	Remote Similarity	NPD5353	Approved
0.6379	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6375	Remote Similarity	NPD5647	Approved
0.6374	Remote Similarity	NPD2403	Approved
0.6374	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6368	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD1934	Approved
0.6364	Remote Similarity	NPD8312	Approved
0.6364	Remote Similarity	NPD37	Approved
0.6364	Remote Similarity	NPD8313	Approved
0.6354	Remote Similarity	NPD6232	Discontinued
0.6353	Remote Similarity	NPD2309	Approved
0.6347	Remote Similarity	NPD1551	Phase 2
0.6347	Remote Similarity	NPD6100	Approved
0.6347	Remote Similarity	NPD6099	Approved
0.6346	Remote Similarity	NPD1778	Approved
0.6345	Remote Similarity	NPD3057	Approved
0.6344	Remote Similarity	NPD7685	Pre-registration
0.6341	Remote Similarity	NPD2979	Phase 3
0.6333	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6319	Remote Similarity	NPD2313	Discontinued
0.6319	Remote Similarity	NPD3764	Approved
0.631	Remote Similarity	NPD2353	Approved
0.631	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6307	Remote Similarity	NPD6873	Phase 2
0.6304	Remote Similarity	NPD7228	Approved
0.6303	Remote Similarity	NPD5735	Approved
0.6292	Remote Similarity	NPD5402	Approved
0.6282	Remote Similarity	NPD5585	Approved
0.6282	Remote Similarity	NPD5691	Approved
0.628	Remote Similarity	NPD6663	Approved
0.6273	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6272	Remote Similarity	NPD1549	Phase 2
0.6271	Remote Similarity	NPD6280	Approved
0.6271	Remote Similarity	NPD6279	Approved
0.6266	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6266	Remote Similarity	NPD1281	Approved
0.6265	Remote Similarity	NPD6653	Approved
0.6264	Remote Similarity	NPD7315	Approved
0.6264	Remote Similarity	NPD7229	Phase 3
0.6264	Remote Similarity	NPD5403	Approved
0.6263	Remote Similarity	NPD2972	Approved
0.6263	Remote Similarity	NPD3533	Approved
0.6262	Remote Similarity	NPD5980	Discovery
0.6258	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6257	Remote Similarity	NPD7768	Phase 2
0.625	Remote Similarity	NPD4380	Phase 2
0.6243	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD5401	Approved
0.6242	Remote Similarity	NPD4307	Phase 2
0.6236	Remote Similarity	NPD2801	Approved
0.6235	Remote Similarity	NPD9494	Approved
0.623	Remote Similarity	NPD6040	Clinical (unspecified phase)
0.623	Remote Similarity	NPD5242	Approved
0.6222	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.622	Remote Similarity	NPD6798	Discontinued
0.6218	Remote Similarity	NPD9545	Approved
0.6218	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6216	Remote Similarity	NPD7177	Discontinued
0.6213	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6213	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6205	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6205	Remote Similarity	NPD1933	Approved
0.6205	Remote Similarity	NPD447	Suspended
0.6203	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6203	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6196	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6193	Remote Similarity	NPD8285	Discontinued
0.619	Remote Similarity	NPD7033	Discontinued
0.6181	Remote Similarity	NPD2491	Approved
0.6178	Remote Similarity	NPD8150	Discontinued
0.6173	Remote Similarity	NPD2798	Approved
0.617	Remote Similarity	NPD7240	Approved
0.6163	Remote Similarity	NPD2354	Approved
0.6159	Remote Similarity	NPD7095	Approved
0.6158	Remote Similarity	NPD8407	Phase 2
0.6154	Remote Similarity	NPD2935	Discontinued
0.6154	Remote Similarity	NPD2531	Phase 2
0.615	Remote Similarity	NPD7074	Phase 3
0.6149	Remote Similarity	NPD1283	Approved
0.6149	Remote Similarity	NPD8651	Approved
0.6149	Remote Similarity	NPD3146	Approved
0.6149	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6145	Remote Similarity	NPD3142	Approved
0.6145	Remote Similarity	NPD1465	Phase 2
0.6145	Remote Similarity	NPD3140	Approved
0.6145	Remote Similarity	NPD4060	Phase 1
0.6135	Remote Similarity	NPD5736	Approved
0.6131	Remote Similarity	NPD7097	Phase 1
0.6121	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.612	Remote Similarity	NPD6959	Discontinued
0.6111	Remote Similarity	NPD2797	Approved

Structure

CID291150 OpenBabel06191716102D 33 38 0 0 1 0 0 0 0 0999 V2000 0.2498 -3.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 -2.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9023 -2.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7241 -4.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1911 -1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 -2.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 -0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 -3.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7245 -2.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -3.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2693 -2.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -2.0101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5581 -0.7678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7246 -1.7174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3688 -1.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 -3.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 0.1813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5468 -0.2938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9027 -0.2935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3691 0.1810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5466 -1.2430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9025 -1.2427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3686 -2.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 -2.6662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9023 -4.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 -3.9046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 1.1305 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 30 1 0 0 0 0 6 8 2 0 0 0 0 6 19 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 25 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 31 1 0 0 0 0 13 25 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 16 15 1 1 0 0 0 17 10 1 6 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 26 1 6 0 0 0 18 27 1 0 0 0 0 19 26 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 1 0 0 0 23 25 1 6 0 0 0 23 26 1 0 0 0 0 24 27 1 1 0 0 0 24 33 1 0 0 0 0 25 2 1 6 0 0 0 26 3 1 6 0 0 0 27 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	14467538
ChEMBL	CHEMBL485455
ZINC

Physicochemical Properties

Molecular Weight:	452.22
ALogP:	0.9395
MLogP:	3.77
XLogP:	0.958
# Rotatable Bonds:	9
Polar Surface Area:	74.97
# H-Bond Aceptor:	5
# H-Bond Donor:	0
# Rings:	6
# Heavy Atoms:	33

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