NPASS drugs

Drug Information

Drug ID:	NPD7413
Drug Name:	Neratinib
Molecular Formula:	C30H29ClN6O3
Canonical SMILES:	CCOc1cc2[nH]cc(c(=Nc3ccc(c(c3)Cl)OCc3ccccn3)c2cc1N=C(/C=C/CN(C)C)O)C#N
Standard InCHI:	InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
Standard InCHIKey:	JWNPDZNEKVCWMY-VQHVLOKHSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7413

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	524
0.1-0.2	5143
0.2-0.3	8027
0.3-0.4	11043
0.4-0.5	3538
0.5-0.6	2027
0.6-0.7	567
0.7-0.8	21
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	0.7522	NPC162530
Intermediate Similarity	0.743	NPC56271
Intermediate Similarity	0.7401	NPC285558
Intermediate Similarity	0.7319	NPC173080
Intermediate Similarity	0.7301	NPC315957
Intermediate Similarity	0.7241	NPC11464
Intermediate Similarity	0.7234	NPC170114
Intermediate Similarity	0.7191	NPC470549
Intermediate Similarity	0.7143	NPC213530
Intermediate Similarity	0.7143	NPC193267
Intermediate Similarity	0.7131	NPC473513
Intermediate Similarity	0.7124	NPC13880
Intermediate Similarity	0.7082	NPC18348
Intermediate Similarity	0.7071	NPC17565
Intermediate Similarity	0.7056	NPC475774
Intermediate Similarity	0.7043	NPC470586
Intermediate Similarity	0.7033	NPC469554
Intermediate Similarity	0.7025	NPC65277
Intermediate Similarity	0.7021	NPC167860
Intermediate Similarity	0.7021	NPC123976
Intermediate Similarity	0.7008	NPC473185
Remote Similarity	0.6992	NPC475253
Remote Similarity	0.698	NPC314954
Remote Similarity	0.697	NPC232727
Remote Similarity	0.6962	NPC26679
Remote Similarity	0.6962	NPC316981
Remote Similarity	0.696	NPC307963
Remote Similarity	0.6953	NPC264166
Remote Similarity	0.6953	NPC118832
Remote Similarity	0.6953	NPC274291
Remote Similarity	0.6953	NPC165349
Remote Similarity	0.6953	NPC47059
Remote Similarity	0.6953	NPC329708
Remote Similarity	0.6946	NPC477110
Remote Similarity	0.6933	NPC471080
Remote Similarity	0.6933	NPC469592
Remote Similarity	0.6933	NPC266931
Remote Similarity	0.6926	NPC19872
Remote Similarity	0.692	NPC208284
Remote Similarity	0.69	NPC251090
Remote Similarity	0.6895	NPC49547
Remote Similarity	0.6895	NPC101543
Remote Similarity	0.6891	NPC48353
Remote Similarity	0.689	NPC208522
Remote Similarity	0.6875	NPC8022
Remote Similarity	0.6875	NPC470799
Remote Similarity	0.6872	NPC92111
Remote Similarity	0.6864	NPC477111
Remote Similarity	0.6858	NPC110741
Remote Similarity	0.6855	NPC300114
Remote Similarity	0.6838	NPC245816
Remote Similarity	0.6838	NPC476138
Remote Similarity	0.6838	NPC162484
Remote Similarity	0.6835	NPC185782
Remote Similarity	0.6835	NPC469589
Remote Similarity	0.6835	NPC174758
Remote Similarity	0.6835	NPC201697
Remote Similarity	0.6831	NPC132642
Remote Similarity	0.6828	NPC76748
Remote Similarity	0.682	NPC112206
Remote Similarity	0.682	NPC202605
Remote Similarity	0.6818	NPC132385
Remote Similarity	0.6818	NPC469594
Remote Similarity	0.6816	NPC118776
Remote Similarity	0.6809	NPC36229
Remote Similarity	0.6809	NPC16452
Remote Similarity	0.6809	NPC470930
Remote Similarity	0.6809	NPC476581
Remote Similarity	0.6807	NPC5145
Remote Similarity	0.6805	NPC288349
Remote Similarity	0.68	NPC180504
Remote Similarity	0.6798	NPC41501
Remote Similarity	0.6797	NPC267928
Remote Similarity	0.6795	NPC291535
Remote Similarity	0.6795	NPC475085
Remote Similarity	0.6795	NPC475112
Remote Similarity	0.6793	NPC475910
Remote Similarity	0.6793	NPC287208
Remote Similarity	0.6792	NPC476287
Remote Similarity	0.679	NPC473179
Remote Similarity	0.6786	NPC472061
Remote Similarity	0.6786	NPC473183
Remote Similarity	0.6784	NPC296527
Remote Similarity	0.6781	NPC176538
Remote Similarity	0.6781	NPC329747
Remote Similarity	0.678	NPC476106
Remote Similarity	0.678	NPC477113
Remote Similarity	0.677	NPC314573
Remote Similarity	0.6769	NPC195268
Remote Similarity	0.6769	NPC133140
Remote Similarity	0.6769	NPC99666
Remote Similarity	0.6767	NPC72211
Remote Similarity	0.6765	NPC209769
Remote Similarity	0.6765	NPC174672
Remote Similarity	0.6761	NPC470018
Remote Similarity	0.6756	NPC84478
Remote Similarity	0.6751	NPC193777
Remote Similarity	0.675	NPC94157
Remote Similarity	0.6746	NPC295228
Remote Similarity	0.674	NPC46580
Remote Similarity	0.6738	NPC4071
Remote Similarity	0.6738	NPC476582
Remote Similarity	0.6738	NPC476578
Remote Similarity	0.6736	NPC290689
Remote Similarity	0.6735	NPC310118
Remote Similarity	0.6735	NPC60621
Remote Similarity	0.6734	NPC74575
Remote Similarity	0.6709	NPC121772
Remote Similarity	0.6707	NPC252251
Remote Similarity	0.6706	NPC473184
Remote Similarity	0.6695	NPC223427
Remote Similarity	0.6693	NPC30540
Remote Similarity	0.6682	NPC283152
Remote Similarity	0.6681	NPC70259
Remote Similarity	0.6681	NPC31930
Remote Similarity	0.668	NPC197141
Remote Similarity	0.668	NPC270515
Remote Similarity	0.6667	NPC110151
Remote Similarity	0.6667	NPC66083
Remote Similarity	0.6667	NPC161887
Remote Similarity	0.6667	NPC274982
Remote Similarity	0.6654	NPC26543
Remote Similarity	0.6653	NPC82548
Remote Similarity	0.6653	NPC477531
Remote Similarity	0.6652	NPC243834
Remote Similarity	0.6652	NPC42591
Remote Similarity	0.6652	NPC70956
Remote Similarity	0.6641	NPC99891
Remote Similarity	0.664	NPC280272
Remote Similarity	0.6639	NPC472111
Remote Similarity	0.6638	NPC43787
Remote Similarity	0.6638	NPC205934
Remote Similarity	0.6637	NPC473432
Remote Similarity	0.6626	NPC477533
Remote Similarity	0.6614	NPC209174
Remote Similarity	0.6612	NPC53069
Remote Similarity	0.6612	NPC296482
Remote Similarity	0.6612	NPC202768
Remote Similarity	0.6612	NPC473822
Remote Similarity	0.6609	NPC473053
Remote Similarity	0.6609	NPC242209
Remote Similarity	0.6608	NPC62069
Remote Similarity	0.6607	NPC96890
Remote Similarity	0.6601	NPC473182
Remote Similarity	0.6599	NPC477532
Remote Similarity	0.6598	NPC199667
Remote Similarity	0.6597	NPC475070
Remote Similarity	0.6597	NPC470500
Remote Similarity	0.6596	NPC128823
Remote Similarity	0.6593	NPC219963
Remote Similarity	0.6588	NPC177056
Remote Similarity	0.6587	NPC201508
Remote Similarity	0.6587	NPC260434
Remote Similarity	0.6584	NPC478074
Remote Similarity	0.6583	NPC470931
Remote Similarity	0.6582	NPC199277
Remote Similarity	0.6582	NPC135887
Remote Similarity	0.6568	NPC234197
Remote Similarity	0.6568	NPC477019
Remote Similarity	0.6567	NPC326634
Remote Similarity	0.6567	NPC131017
Remote Similarity	0.6564	NPC176127
Remote Similarity	0.6562	NPC288943
Remote Similarity	0.656	NPC214980
Remote Similarity	0.6556	NPC473181
Remote Similarity	0.655	NPC171171
Remote Similarity	0.6547	NPC111624
Remote Similarity	0.6545	NPC23614
Remote Similarity	0.6545	NPC303658
Remote Similarity	0.6545	NPC100079
Remote Similarity	0.6544	NPC26850
Remote Similarity	0.6543	NPC264176
Remote Similarity	0.6543	NPC203168
Remote Similarity	0.6542	NPC313189
Remote Similarity	0.654	NPC267423
Remote Similarity	0.6537	NPC477861
Remote Similarity	0.6535	NPC141053
Remote Similarity	0.6535	NPC96584
Remote Similarity	0.6535	NPC255800
Remote Similarity	0.653	NPC177404
Remote Similarity	0.6529	NPC219664
Remote Similarity	0.6524	NPC289786
Remote Similarity	0.6524	NPC106937
Remote Similarity	0.652	NPC266551
Remote Similarity	0.6516	NPC271215
Remote Similarity	0.6516	NPC149471
Remote Similarity	0.6515	NPC476465
Remote Similarity	0.6513	NPC66815
Remote Similarity	0.6513	NPC471891
Remote Similarity	0.6513	NPC470678
Remote Similarity	0.651	NPC24802
Remote Similarity	0.6507	NPC314002
Remote Similarity	0.6506	NPC118121
Remote Similarity	0.65	NPC472434
Remote Similarity	0.65	NPC118511
Remote Similarity	0.6498	NPC101350
Remote Similarity	0.6498	NPC329793
Remote Similarity	0.6494	NPC227908
Remote Similarity	0.6494	NPC200888
Remote Similarity	0.6494	NPC319232

Drug Structure

NPD7413 OpenBabel08211712022D 42 45 0 0 0 0 0 0 0 0999 V2000 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -4.0000 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 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 3.4641 -3.0000 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 6.9282 -4.0000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 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 5.1962 -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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 22 2 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 27 1 0 0 0 0 12 33 2 0 0 0 0 13 37 1 0 0 0 0 14 21 2 0 0 0 0 14 24 1 0 0 0 0 15 23 2 0 0 0 0 15 26 1 0 0 0 0 16 25 2 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 32 3 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 30 1 0 0 0 0 21 35 1 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 24 27 2 0 0 0 0 24 31 1 0 0 0 0 25 34 1 0 0 0 0 26 28 2 0 0 0 0 26 36 1 0 0 0 0 27 40 1 0 0 0 0 28 39 1 0 0 0 0 29 36 2 3 0 0 0 29 38 1 0 0 0 0 30 35 2 3 0 0 0 34 41 1 0 0 0 0 38 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000346; DNC004815
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9915743
ChEBI
CAS Number

Drug Properties

Molecular Weight	556.20
ALogP	0.5692
MLogP	3.66
XLogP	5.046
HDA	7
HBD	2
Rotatable Bonds	15
TPSA	115.36
RO5 Violation	1