NPASS drugs

Drug Information

Drug ID:	NPD7208
Drug Name:	Imatinib
Molecular Formula:	C29H31N7O
Canonical SMILES:	CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
Standard InCHI:	InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
Standard InCHIKey:	KTUFNOKKBVMGRW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7208

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	576
0.1-0.2	7182
0.2-0.3	13562
0.3-0.4	6012
0.4-0.5	1365
0.5-0.6	1549
0.6-0.7	599
0.7-0.8	45
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	0.7744	NPC141612
Intermediate Similarity	0.7744	NPC17273
Intermediate Similarity	0.7744	NPC135601
Intermediate Similarity	0.7633	NPC116555
Intermediate Similarity	0.7624	NPC34837
Intermediate Similarity	0.7551	NPC467063
Intermediate Similarity	0.7525	NPC128244
Intermediate Similarity	0.7512	NPC267811
Intermediate Similarity	0.7474	NPC237188
Intermediate Similarity	0.7463	NPC216550
Intermediate Similarity	0.7462	NPC21429
Intermediate Similarity	0.7385	NPC157583
Intermediate Similarity	0.7376	NPC272458
Intermediate Similarity	0.7313	NPC103119
Intermediate Similarity	0.7243	NPC153980
Intermediate Similarity	0.7243	NPC6865
Intermediate Similarity	0.7222	NPC16659
Intermediate Similarity	0.7196	NPC72956
Intermediate Similarity	0.719	NPC317701
Intermediate Similarity	0.7172	NPC265710
Intermediate Similarity	0.7164	NPC99939
Intermediate Similarity	0.7164	NPC308931
Intermediate Similarity	0.7143	NPC255909
Intermediate Similarity	0.7113	NPC56233
Intermediate Similarity	0.7098	NPC478182
Intermediate Similarity	0.7092	NPC201634
Intermediate Similarity	0.7083	NPC471193
Intermediate Similarity	0.7083	NPC471194
Intermediate Similarity	0.708	NPC935
Intermediate Similarity	0.708	NPC267078
Intermediate Similarity	0.7079	NPC133003
Intermediate Similarity	0.7067	NPC167710
Intermediate Similarity	0.7064	NPC147983
Intermediate Similarity	0.7064	NPC471192
Intermediate Similarity	0.7064	NPC177996
Intermediate Similarity	0.7048	NPC474357
Intermediate Similarity	0.7035	NPC240088
Intermediate Similarity	0.7035	NPC473380
Intermediate Similarity	0.7027	NPC327095
Intermediate Similarity	0.7027	NPC312942
Intermediate Similarity	0.702	NPC317054
Intermediate Similarity	0.702	NPC297034
Intermediate Similarity	0.7015	NPC191415
Intermediate Similarity	0.701	NPC478184
Intermediate Similarity	0.7005	NPC326422
Remote Similarity	0.6996	NPC476817
Remote Similarity	0.6996	NPC40455
Remote Similarity	0.6991	NPC116622
Remote Similarity	0.699	NPC476460
Remote Similarity	0.6985	NPC280852
Remote Similarity	0.698	NPC470205
Remote Similarity	0.696	NPC470323
Remote Similarity	0.6959	NPC194881
Remote Similarity	0.6946	NPC477003
Remote Similarity	0.6943	NPC293487
Remote Similarity	0.6942	NPC324091
Remote Similarity	0.6909	NPC470731
Remote Similarity	0.6897	NPC102755
Remote Similarity	0.6884	NPC472064
Remote Similarity	0.6881	NPC88110
Remote Similarity	0.6875	NPC476219
Remote Similarity	0.6872	NPC470203
Remote Similarity	0.6872	NPC297862
Remote Similarity	0.6866	NPC284775
Remote Similarity	0.6859	NPC117032
Remote Similarity	0.6853	NPC478183
Remote Similarity	0.6852	NPC243850
Remote Similarity	0.6848	NPC251722
Remote Similarity	0.6848	NPC314102
Remote Similarity	0.6842	NPC304203
Remote Similarity	0.6821	NPC470204
Remote Similarity	0.6818	NPC282247
Remote Similarity	0.6806	NPC472065
Remote Similarity	0.68	NPC161861
Remote Similarity	0.6786	NPC478185
Remote Similarity	0.6773	NPC473218
Remote Similarity	0.6773	NPC470702
Remote Similarity	0.6768	NPC114637
Remote Similarity	0.6766	NPC469529
Remote Similarity	0.6751	NPC271797
Remote Similarity	0.6751	NPC21174
Remote Similarity	0.6749	NPC11126
Remote Similarity	0.6748	NPC476341
Remote Similarity	0.6744	NPC328596
Remote Similarity	0.6744	NPC472063
Remote Similarity	0.6744	NPC472069
Remote Similarity	0.6744	NPC328318
Remote Similarity	0.6744	NPC472062
Remote Similarity	0.6742	NPC470703
Remote Similarity	0.674	NPC19170
Remote Similarity	0.6735	NPC44773
Remote Similarity	0.6735	NPC215584
Remote Similarity	0.6735	NPC229173
Remote Similarity	0.6728	NPC471191
Remote Similarity	0.6719	NPC40070
Remote Similarity	0.6716	NPC252572
Remote Similarity	0.6715	NPC94752
Remote Similarity	0.6712	NPC237740
Remote Similarity	0.6701	NPC120070
Remote Similarity	0.67	NPC32534
Remote Similarity	0.67	NPC91895
Remote Similarity	0.6699	NPC228835
Remote Similarity	0.6682	NPC153123
Remote Similarity	0.6682	NPC88115
Remote Similarity	0.6682	NPC201266
Remote Similarity	0.6682	NPC470732
Remote Similarity	0.6682	NPC475914
Remote Similarity	0.6682	NPC327592
Remote Similarity	0.6682	NPC220797
Remote Similarity	0.6682	NPC474318
Remote Similarity	0.6682	NPC284338
Remote Similarity	0.6682	NPC268744
Remote Similarity	0.6667	NPC106824
Remote Similarity	0.6667	NPC317105
Remote Similarity	0.6651	NPC13456
Remote Similarity	0.6651	NPC166209
Remote Similarity	0.6651	NPC77241
Remote Similarity	0.6651	NPC269203
Remote Similarity	0.6651	NPC317373
Remote Similarity	0.665	NPC70949
Remote Similarity	0.665	NPC122141
Remote Similarity	0.6649	NPC325903
Remote Similarity	0.6636	NPC474389
Remote Similarity	0.6636	NPC474916
Remote Similarity	0.6635	NPC471386
Remote Similarity	0.6634	NPC40530
Remote Similarity	0.6634	NPC314281
Remote Similarity	0.6633	NPC42372
Remote Similarity	0.6623	NPC69843
Remote Similarity	0.662	NPC469308
Remote Similarity	0.6617	NPC471943
Remote Similarity	0.6616	NPC225018
Remote Similarity	0.6615	NPC476297
Remote Similarity	0.6606	NPC473376
Remote Similarity	0.6605	NPC237414
Remote Similarity	0.6604	NPC474180
Remote Similarity	0.6604	NPC188821
Remote Similarity	0.6601	NPC293216
Remote Similarity	0.6599	NPC474880
Remote Similarity	0.6599	NPC221786
Remote Similarity	0.6598	NPC70406
Remote Similarity	0.6598	NPC470233
Remote Similarity	0.6598	NPC472260
Remote Similarity	0.6597	NPC470440
Remote Similarity	0.6596	NPC2823
Remote Similarity	0.659	NPC106757
Remote Similarity	0.6585	NPC12649
Remote Similarity	0.6583	NPC265100
Remote Similarity	0.6578	NPC469727
Remote Similarity	0.6577	NPC54981
Remote Similarity	0.6571	NPC472289
Remote Similarity	0.6571	NPC473666
Remote Similarity	0.6569	NPC151635
Remote Similarity	0.6561	NPC472070
Remote Similarity	0.6557	NPC47190
Remote Similarity	0.6555	NPC118084
Remote Similarity	0.6555	NPC476527
Remote Similarity	0.6553	NPC73994
Remote Similarity	0.6553	NPC24864
Remote Similarity	0.6552	NPC470730
Remote Similarity	0.6552	NPC477175
Remote Similarity	0.6548	NPC167635
Remote Similarity	0.6548	NPC193740
Remote Similarity	0.6537	NPC476491
Remote Similarity	0.6535	NPC474897
Remote Similarity	0.6533	NPC242116
Remote Similarity	0.6528	NPC201380
Remote Similarity	0.6528	NPC179787
Remote Similarity	0.6528	NPC477004
Remote Similarity	0.6527	NPC142385
Remote Similarity	0.6524	NPC17059
Remote Similarity	0.6524	NPC475969
Remote Similarity	0.6524	NPC475859
Remote Similarity	0.6517	NPC49217
Remote Similarity	0.6516	NPC66699
Remote Similarity	0.6515	NPC80681
Remote Similarity	0.6515	NPC56765
Remote Similarity	0.6512	NPC227582
Remote Similarity	0.651	NPC467188
Remote Similarity	0.6507	NPC253987
Remote Similarity	0.6504	NPC63109
Remote Similarity	0.6497	NPC476464
Remote Similarity	0.6496	NPC165743
Remote Similarity	0.6495	NPC321911
Remote Similarity	0.6489	NPC65408
Remote Similarity	0.648	NPC251391
Remote Similarity	0.6477	NPC478186
Remote Similarity	0.6477	NPC63545
Remote Similarity	0.6473	NPC318299
Remote Similarity	0.6471	NPC175916
Remote Similarity	0.6465	NPC102592
Remote Similarity	0.6465	NPC245916
Remote Similarity	0.6465	NPC76982
Remote Similarity	0.6465	NPC79356
Remote Similarity	0.6462	NPC231536
Remote Similarity	0.6462	NPC53947
Remote Similarity	0.6459	NPC108011
Remote Similarity	0.6453	NPC477112
Remote Similarity	0.6452	NPC74413
Remote Similarity	0.6452	NPC81535

Drug Structure

NPD7208 OpenBabel08211711362D 39 43 0 0 0 0 0 0 0 0999 V2000 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 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 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 24 1 0 0 0 0 5 10 2 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 2 0 0 0 0 7 9 2 0 0 0 0 7 22 1 0 0 0 0 8 23 2 0 0 0 0 9 23 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 26 1 0 0 0 0 12 30 2 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 36 1 0 0 0 0 18 25 2 0 0 0 0 18 27 1 0 0 0 0 19 24 2 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 25 32 1 0 0 0 0 26 33 2 0 0 0 0 27 34 1 0 0 0 0 28 32 1 0 0 0 0 28 37 2 0 0 0 0 29 31 2 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 32 38 1 0 0 0 0 34 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001383; DAP000179
DrugBank	DB00619
ChEMBL	CHEMBL941
IUPHAR/BPS	5687
PharmaGKB	PA10804
KEGG Drug	D01441
PubChem CID	5291
ChEBI	45783
CAS Number	152459-95-5

Drug Properties

Molecular Weight	493.26
ALogP	-0.2265
MLogP	3.77
XLogP	4.265
HDA	8
HBD	2
Rotatable Bonds	10
TPSA	86.28
RO5 Violation	0