NPASS drugs

Drug Information

Drug ID:	NPD7027
Drug Name:	Masitinib
Molecular Formula:	C28H30N6OS
Canonical SMILES:	CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)N=c1scc([nH]1)c1cccnc1)C
Standard InCHI:	InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)
Standard InCHIKey:	WJEOLQLKVOPQFV-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7027

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	496
0.1-0.2	5353
0.2-0.3	13257
0.3-0.4	8014
0.4-0.5	1519
0.5-0.6	1606
0.6-0.7	616
0.7-0.8	29
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	0.7526	NPC103119
Intermediate Similarity	0.75	NPC272458
Intermediate Similarity	0.75	NPC21429
Intermediate Similarity	0.7423	NPC141612
Intermediate Similarity	0.7423	NPC135601
Intermediate Similarity	0.7423	NPC17273
Intermediate Similarity	0.7347	NPC255909
Intermediate Similarity	0.7273	NPC153980
Intermediate Similarity	0.7273	NPC6865
Intermediate Similarity	0.724	NPC237188
Intermediate Similarity	0.7231	NPC467063
Intermediate Similarity	0.7225	NPC72956
Intermediate Similarity	0.715	NPC216550
Intermediate Similarity	0.715	NPC157583
Intermediate Similarity	0.7143	NPC34837
Intermediate Similarity	0.7135	NPC469529
Intermediate Similarity	0.7109	NPC471194
Intermediate Similarity	0.7109	NPC471193
Intermediate Similarity	0.7107	NPC133003
Intermediate Similarity	0.7097	NPC476817
Intermediate Similarity	0.7089	NPC471192
Intermediate Similarity	0.7068	NPC91895
Intermediate Similarity	0.7053	NPC56233
Intermediate Similarity	0.7053	NPC317701
Intermediate Similarity	0.7037	NPC478182
Intermediate Similarity	0.702	NPC308931
Intermediate Similarity	0.702	NPC99939
Intermediate Similarity	0.7019	NPC88115
Intermediate Similarity	0.7005	NPC470205
Remote Similarity	0.699	NPC16659
Remote Similarity	0.6973	NPC117032
Remote Similarity	0.697	NPC477003
Remote Similarity	0.6961	NPC128244
Remote Similarity	0.6954	NPC191415
Remote Similarity	0.6947	NPC478184
Remote Similarity	0.6939	NPC265710
Remote Similarity	0.6927	NPC167710
Remote Similarity	0.6923	NPC106757
Remote Similarity	0.6912	NPC294693
Remote Similarity	0.6909	NPC19170
Remote Similarity	0.6904	NPC88110
Remote Similarity	0.6889	NPC2823
Remote Similarity	0.6888	NPC284775
Remote Similarity	0.6878	NPC293487
Remote Similarity	0.6872	NPC65408
Remote Similarity	0.6863	NPC326422
Remote Similarity	0.6852	NPC470731
Remote Similarity	0.6847	NPC476460
Remote Similarity	0.6845	NPC200214
Remote Similarity	0.6834	NPC102755
Remote Similarity	0.6821	NPC161861
Remote Similarity	0.6816	NPC297862
Remote Similarity	0.6806	NPC194881
Remote Similarity	0.6802	NPC473380
Remote Similarity	0.6802	NPC240088
Remote Similarity	0.6798	NPC324091
Remote Similarity	0.6791	NPC473218
Remote Similarity	0.6791	NPC470702
Remote Similarity	0.6788	NPC114637
Remote Similarity	0.6788	NPC478183
Remote Similarity	0.6778	NPC314102
Remote Similarity	0.6778	NPC251722
Remote Similarity	0.6771	NPC21174
Remote Similarity	0.6771	NPC271797
Remote Similarity	0.6768	NPC11126
Remote Similarity	0.6761	NPC66699
Remote Similarity	0.6761	NPC116555
Remote Similarity	0.6759	NPC470703
Remote Similarity	0.6753	NPC70949
Remote Similarity	0.6745	NPC471191
Remote Similarity	0.6742	NPC312942
Remote Similarity	0.6742	NPC327095
Remote Similarity	0.6734	NPC73994
Remote Similarity	0.6733	NPC94752
Remote Similarity	0.6719	NPC478185
Remote Similarity	0.6716	NPC228835
Remote Similarity	0.6714	NPC175916
Remote Similarity	0.6712	NPC40455
Remote Similarity	0.6703	NPC467188
Remote Similarity	0.6702	NPC472260
Remote Similarity	0.6702	NPC70406
Remote Similarity	0.6699	NPC304203
Remote Similarity	0.6697	NPC177996
Remote Similarity	0.6697	NPC147983
Remote Similarity	0.6667	NPC472064
Remote Similarity	0.6667	NPC473666
Remote Similarity	0.6667	NPC253987
Remote Similarity	0.6667	NPC173344
Remote Similarity	0.6667	NPC124636
Remote Similarity	0.665	NPC469359
Remote Similarity	0.665	NPC252572
Remote Similarity	0.6649	NPC42372
Remote Similarity	0.6649	NPC40070
Remote Similarity	0.6636	NPC193370
Remote Similarity	0.6636	NPC149014
Remote Similarity	0.6633	NPC471943
Remote Similarity	0.6633	NPC32534
Remote Similarity	0.6632	NPC470203
Remote Similarity	0.6631	NPC105811
Remote Similarity	0.6621	NPC470732
Remote Similarity	0.6616	NPC293216
Remote Similarity	0.6615	NPC80681
Remote Similarity	0.6613	NPC470440
Remote Similarity	0.6611	NPC300299
Remote Similarity	0.6599	NPC201634
Remote Similarity	0.6598	NPC265100
Remote Similarity	0.6593	NPC83214
Remote Similarity	0.6592	NPC471322
Remote Similarity	0.6591	NPC267811
Remote Similarity	0.6583	NPC280852
Remote Similarity	0.658	NPC44773
Remote Similarity	0.658	NPC215584
Remote Similarity	0.658	NPC470204
Remote Similarity	0.6579	NPC165743
Remote Similarity	0.6579	NPC251391
Remote Similarity	0.6577	NPC77022
Remote Similarity	0.657	NPC47190
Remote Similarity	0.657	NPC471386
Remote Similarity	0.6569	NPC476527
Remote Similarity	0.6561	NPC473878
Remote Similarity	0.6553	NPC268966
Remote Similarity	0.655	NPC83774
Remote Similarity	0.6547	NPC216221
Remote Similarity	0.6546	NPC242116
Remote Similarity	0.6543	NPC471957
Remote Similarity	0.6543	NPC100726
Remote Similarity	0.654	NPC237414
Remote Similarity	0.654	NPC475914
Remote Similarity	0.654	NPC477004
Remote Similarity	0.654	NPC268744
Remote Similarity	0.654	NPC474318
Remote Similarity	0.654	NPC201266
Remote Similarity	0.654	NPC220797
Remote Similarity	0.654	NPC153123
Remote Similarity	0.6537	NPC17059
Remote Similarity	0.6537	NPC23476
Remote Similarity	0.6537	NPC477415
Remote Similarity	0.6537	NPC474259
Remote Similarity	0.6531	NPC49217
Remote Similarity	0.6528	NPC56765
Remote Similarity	0.6526	NPC472069
Remote Similarity	0.6526	NPC328318
Remote Similarity	0.6526	NPC472063
Remote Similarity	0.6526	NPC470233
Remote Similarity	0.6526	NPC472062
Remote Similarity	0.6526	NPC216713
Remote Similarity	0.6526	NPC328596
Remote Similarity	0.6517	NPC12649
Remote Similarity	0.6517	NPC248462
Remote Similarity	0.6509	NPC166209
Remote Similarity	0.6509	NPC13456
Remote Similarity	0.6509	NPC77241
Remote Similarity	0.6509	NPC269203
Remote Similarity	0.65	NPC151635
Remote Similarity	0.6495	NPC122141
Remote Similarity	0.6493	NPC474916
Remote Similarity	0.6492	NPC295021
Remote Similarity	0.6492	NPC325903
Remote Similarity	0.6491	NPC470730
Remote Similarity	0.6491	NPC477175
Remote Similarity	0.6485	NPC24864
Remote Similarity	0.6485	NPC61011
Remote Similarity	0.6485	NPC477042
Remote Similarity	0.6485	NPC314281
Remote Similarity	0.6485	NPC40530
Remote Similarity	0.6484	NPC31385
Remote Similarity	0.6484	NPC75726
Remote Similarity	0.6484	NPC110602
Remote Similarity	0.6479	NPC300183
Remote Similarity	0.6477	NPC76982
Remote Similarity	0.6476	NPC476491
Remote Similarity	0.6474	NPC313889
Remote Similarity	0.6468	NPC147810
Remote Similarity	0.6465	NPC327592
Remote Similarity	0.6465	NPC473376
Remote Similarity	0.6464	NPC330326
Remote Similarity	0.6463	NPC475859
Remote Similarity	0.6463	NPC475969
Remote Similarity	0.6462	NPC225018
Remote Similarity	0.6462	NPC284338
Remote Similarity	0.6458	NPC209362
Remote Similarity	0.6458	NPC476219
Remote Similarity	0.6455	NPC201380
Remote Similarity	0.6455	NPC179787
Remote Similarity	0.6453	NPC470677
Remote Similarity	0.645	NPC469938
Remote Similarity	0.645	NPC297034
Remote Similarity	0.6445	NPC106824
Remote Similarity	0.6444	NPC282398
Remote Similarity	0.6442	NPC473763
Remote Similarity	0.6442	NPC117244
Remote Similarity	0.6441	NPC245244
Remote Similarity	0.6441	NPC146373
Remote Similarity	0.6441	NPC166424
Remote Similarity	0.644	NPC470823
Remote Similarity	0.6435	NPC317373
Remote Similarity	0.6435	NPC472065
Remote Similarity	0.6432	NPC121327
Remote Similarity	0.6432	NPC54214
Remote Similarity	0.6429	NPC317105

Drug Structure

NPD7027 OpenBabel08211711352D 38 42 0 0 0 0 0 0 0 0999 V2000 2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4968 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4617 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6308 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 0.0582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6308 -1.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 -0.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -3.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 2.3794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 33 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 23 1 0 0 0 0 5 10 2 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 2 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 10 24 1 0 0 0 0 11 29 2 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 34 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 23 2 0 0 0 0 17 29 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 26 2 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 30 1 0 0 0 0 27 35 2 0 0 0 0 28 31 2 3 0 0 0 28 32 1 0 0 0 0 28 36 1 0 0 0 0 30 37 1 0 0 0 0 32 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002054
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10074640
ChEBI
CAS Number

Drug Properties

Molecular Weight	498.22
ALogP	0.3263
MLogP	3.66
XLogP	5.156
HDA	7
HBD	2
Rotatable Bonds	9
TPSA	98.16
RO5 Violation	1