NPASS drugs

Drug Information

Drug ID:	NPD7542
Drug Name:	Idasanutlin
Molecular Formula:	C31H29Cl2F2N3O4
Canonical SMILES:	COc1cc(ccc1N=C([C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C#N)c1ccc(cc1F)Cl)CC(C)(C)C)O)C(=O)O
Standard InCHI:	InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1
Standard InCHIKey:	TVTXCJFHQKSQQM-LJQIRTBHSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7542

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	273
0.1-0.2	1345
0.2-0.3	5439
0.3-0.4	7353
0.4-0.5	11208
0.5-0.6	4969
0.6-0.7	302
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7074	NPC184408
Remote Similarity	0.6949	NPC274640
Remote Similarity	0.69	NPC39500
Remote Similarity	0.6889	NPC246140
Remote Similarity	0.6889	NPC195787
Remote Similarity	0.6809	NPC144452
Remote Similarity	0.6797	NPC118228
Remote Similarity	0.6773	NPC203972
Remote Similarity	0.675	NPC315829
Remote Similarity	0.6735	NPC475844
Remote Similarity	0.6726	NPC138615
Remote Similarity	0.6726	NPC218733
Remote Similarity	0.6726	NPC132874
Remote Similarity	0.6726	NPC265642
Remote Similarity	0.6709	NPC51388
Remote Similarity	0.6705	NPC329480
Remote Similarity	0.6698	NPC270301
Remote Similarity	0.6682	NPC28510
Remote Similarity	0.668	NPC474688
Remote Similarity	0.6667	NPC187501
Remote Similarity	0.6667	NPC39370
Remote Similarity	0.6653	NPC473186
Remote Similarity	0.6639	NPC154922
Remote Similarity	0.6638	NPC478075
Remote Similarity	0.6636	NPC5630
Remote Similarity	0.6628	NPC323858
Remote Similarity	0.6608	NPC1464
Remote Similarity	0.6585	NPC301501
Remote Similarity	0.6582	NPC225279
Remote Similarity	0.6581	NPC189661
Remote Similarity	0.6561	NPC474059
Remote Similarity	0.655	NPC473422
Remote Similarity	0.6543	NPC474701
Remote Similarity	0.6542	NPC179287
Remote Similarity	0.6537	NPC329567
Remote Similarity	0.6537	NPC330683
Remote Similarity	0.6535	NPC474077
Remote Similarity	0.6532	NPC22476
Remote Similarity	0.6524	NPC87413
Remote Similarity	0.6522	NPC300156
Remote Similarity	0.652	NPC208522
Remote Similarity	0.6518	NPC469815
Remote Similarity	0.6518	NPC469816
Remote Similarity	0.6516	NPC139373
Remote Similarity	0.6512	NPC8467
Remote Similarity	0.6506	NPC113455
Remote Similarity	0.6502	NPC223242
Remote Similarity	0.6496	NPC119722
Remote Similarity	0.6492	NPC469450
Remote Similarity	0.6491	NPC469732
Remote Similarity	0.6489	NPC470023
Remote Similarity	0.6483	NPC234772
Remote Similarity	0.6478	NPC87714
Remote Similarity	0.6471	NPC21425
Remote Similarity	0.6471	NPC208084
Remote Similarity	0.6457	NPC203628
Remote Similarity	0.644	NPC469452
Remote Similarity	0.644	NPC469451
Remote Similarity	0.6438	NPC314659
Remote Similarity	0.6437	NPC313627
Remote Similarity	0.6429	NPC96321
Remote Similarity	0.6429	NPC120239
Remote Similarity	0.6422	NPC321428
Remote Similarity	0.6419	NPC232600
Remote Similarity	0.6416	NPC125924
Remote Similarity	0.6416	NPC303214
Remote Similarity	0.641	NPC269449
Remote Similarity	0.6407	NPC475147
Remote Similarity	0.6397	NPC160113
Remote Similarity	0.6397	NPC476220
Remote Similarity	0.6396	NPC232872
Remote Similarity	0.6393	NPC197335
Remote Similarity	0.6389	NPC329932
Remote Similarity	0.6387	NPC126556
Remote Similarity	0.6382	NPC49547
Remote Similarity	0.6382	NPC475720
Remote Similarity	0.6382	NPC474192
Remote Similarity	0.6381	NPC148468
Remote Similarity	0.6381	NPC243673
Remote Similarity	0.6381	NPC310403
Remote Similarity	0.6381	NPC97380
Remote Similarity	0.6381	NPC263709
Remote Similarity	0.6381	NPC63210
Remote Similarity	0.6379	NPC470018
Remote Similarity	0.6375	NPC174760
Remote Similarity	0.6375	NPC472099
Remote Similarity	0.6375	NPC274268
Remote Similarity	0.636	NPC100863
Remote Similarity	0.6356	NPC470482
Remote Similarity	0.6356	NPC470481
Remote Similarity	0.6352	NPC4687
Remote Similarity	0.6352	NPC283117
Remote Similarity	0.635	NPC471316
Remote Similarity	0.6349	NPC280799
Remote Similarity	0.6348	NPC472329
Remote Similarity	0.6348	NPC472330
Remote Similarity	0.6345	NPC131977
Remote Similarity	0.6345	NPC15801
Remote Similarity	0.6343	NPC73280
Remote Similarity	0.6339	NPC174629
Remote Similarity	0.6338	NPC470069
Remote Similarity	0.6338	NPC52059
Remote Similarity	0.6335	NPC469829
Remote Similarity	0.6333	NPC211525
Remote Similarity	0.6333	NPC153694
Remote Similarity	0.6325	NPC39679
Remote Similarity	0.6321	NPC472121
Remote Similarity	0.6318	NPC293151
Remote Similarity	0.6316	NPC244897
Remote Similarity	0.6316	NPC470021
Remote Similarity	0.6309	NPC45190
Remote Similarity	0.6298	NPC475133
Remote Similarity	0.6295	NPC304837
Remote Similarity	0.6295	NPC475816
Remote Similarity	0.6295	NPC476258
Remote Similarity	0.6293	NPC473460
Remote Similarity	0.6292	NPC473041
Remote Similarity	0.6283	NPC204970
Remote Similarity	0.6279	NPC329982
Remote Similarity	0.6277	NPC214368
Remote Similarity	0.6276	NPC469928
Remote Similarity	0.6275	NPC267853
Remote Similarity	0.627	NPC115588
Remote Similarity	0.627	NPC231924
Remote Similarity	0.627	NPC19175
Remote Similarity	0.6269	NPC319645
Remote Similarity	0.6267	NPC181138
Remote Similarity	0.6267	NPC298851
Remote Similarity	0.6267	NPC21752
Remote Similarity	0.6267	NPC293255
Remote Similarity	0.6267	NPC210415
Remote Similarity	0.6267	NPC276993
Remote Similarity	0.6266	NPC222046
Remote Similarity	0.6265	NPC316411
Remote Similarity	0.626	NPC311906
Remote Similarity	0.625	NPC169402
Remote Similarity	0.6245	NPC294375
Remote Similarity	0.6244	NPC257763
Remote Similarity	0.624	NPC132642
Remote Similarity	0.624	NPC150239
Remote Similarity	0.6238	NPC161827
Remote Similarity	0.6234	NPC316297
Remote Similarity	0.6234	NPC314817
Remote Similarity	0.6234	NPC66191
Remote Similarity	0.6233	NPC127362
Remote Similarity	0.6229	NPC477160
Remote Similarity	0.6227	NPC474815
Remote Similarity	0.6225	NPC323198
Remote Similarity	0.6223	NPC207971
Remote Similarity	0.622	NPC74575
Remote Similarity	0.6218	NPC127996
Remote Similarity	0.6217	NPC71124
Remote Similarity	0.6215	NPC189116
Remote Similarity	0.6211	NPC226708
Remote Similarity	0.6208	NPC152768
Remote Similarity	0.6208	NPC148183
Remote Similarity	0.6205	NPC87391
Remote Similarity	0.6203	NPC474366
Remote Similarity	0.6202	NPC241392
Remote Similarity	0.6201	NPC108847
Remote Similarity	0.6198	NPC288110
Remote Similarity	0.6197	NPC268077
Remote Similarity	0.6194	NPC194740
Remote Similarity	0.619	NPC128823
Remote Similarity	0.619	NPC5374
Remote Similarity	0.619	NPC151171
Remote Similarity	0.6186	NPC100573
Remote Similarity	0.6186	NPC207873
Remote Similarity	0.6183	NPC195636
Remote Similarity	0.6182	NPC315631
Remote Similarity	0.6179	NPC476436
Remote Similarity	0.6178	NPC319774
Remote Similarity	0.6178	NPC469830
Remote Similarity	0.6176	NPC471532
Remote Similarity	0.617	NPC477161
Remote Similarity	0.6167	NPC116238
Remote Similarity	0.6167	NPC298449
Remote Similarity	0.6163	NPC314743
Remote Similarity	0.6161	NPC313886
Remote Similarity	0.6161	NPC473007
Remote Similarity	0.616	NPC473105
Remote Similarity	0.6157	NPC278887
Remote Similarity	0.6157	NPC198401
Remote Similarity	0.6157	NPC77777
Remote Similarity	0.6157	NPC230313
Remote Similarity	0.6157	NPC247803
Remote Similarity	0.6154	NPC192712
Remote Similarity	0.6154	NPC471513
Remote Similarity	0.6154	NPC478078
Remote Similarity	0.6154	NPC257851
Remote Similarity	0.6151	NPC132385
Remote Similarity	0.615	NPC162694
Remote Similarity	0.615	NPC124626
Remote Similarity	0.615	NPC217294
Remote Similarity	0.6148	NPC128476
Remote Similarity	0.6145	NPC315062
Remote Similarity	0.6144	NPC249583
Remote Similarity	0.6143	NPC469831
Remote Similarity	0.6143	NPC272375
Remote Similarity	0.6141	NPC330009

Drug Structure

NPD7542 OpenBabel08211712022D 45 48 0 0 1 0 0 0 0 0999 V2000 -1.2342 -2.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 -2.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1791 -1.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 -1.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 3.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 2.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 4.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 2.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7161 1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7771 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 0.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3704 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 -0.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 1.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6621 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0127 0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 3.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4314 -0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8361 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4800 1.4773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3114 2.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 0.9130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2097 1.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5751 1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 -1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 0.9130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9518 -0.0850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1428 4.3573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 -1.1126 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1428 2.4373 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1838 3.0533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 0.5673 0.0000 N 0 0 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 1.4093 2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7747 2.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2886 1.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3499 -0.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -0.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 2.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2016 1.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 18 1 0 0 0 0 7 20 2 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 24 1 0 0 0 0 14 30 1 0 0 0 0 15 36 3 0 0 0 0 16 29 1 0 0 0 0 17 32 1 0 0 0 0 18 25 1 0 0 0 0 18 26 2 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 26 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 42 1 0 0 0 0 24 31 1 1 0 0 0 24 38 1 0 0 0 0 25 27 1 0 0 0 0 25 31 1 1 0 0 0 26 35 1 0 0 0 0 27 28 1 6 0 0 0 27 38 1 0 0 0 0 28 37 2 3 0 0 0 28 39 1 0 0 0 0 29 40 2 0 0 0 0 29 41 1 0 0 0 0 31 15 1 1 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 41 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	615.15
ALogP	2.5995
MLogP	3.66
XLogP	7.293
HDA	6
HBD	3
Rotatable Bonds	18
TPSA	114.94
RO5 Violation	1