NPASS drugs

Drug Information

Drug ID:	NPD5876
Drug Name:	Canertinib Dihydrochloride
Molecular Formula:	C24H25ClFN5O3.2ClH
Canonical SMILES:	C=CC(=Nc1cc2c(ncnc2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F)O.Cl.Cl
Standard InCHI:	InChI=1S/C24H25ClFN5O3.2ClH/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16;;/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29);2*1H
Standard InCHIKey:	JZZFDCXSFTVOJY-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5876

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	626
0.1-0.2	8418
0.2-0.3	5266
0.3-0.4	11766
0.4-0.5	2840
0.5-0.6	1572
0.6-0.7	396
0.7-0.8	5
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
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
High Similarity	0.9	NPC56271
Intermediate Similarity	0.7287	NPC30540
Intermediate Similarity	0.7165	NPC472031
Intermediate Similarity	0.7165	NPC472066
Intermediate Similarity	0.7165	NPC472067
Intermediate Similarity	0.7087	NPC472068
Remote Similarity	0.6987	NPC162530
Remote Similarity	0.6976	NPC160666
Remote Similarity	0.6951	NPC144114
Remote Similarity	0.6875	NPC471603
Remote Similarity	0.6872	NPC173080
Remote Similarity	0.6864	NPC285558
Remote Similarity	0.6849	NPC475910
Remote Similarity	0.6846	NPC471080
Remote Similarity	0.6846	NPC469592
Remote Similarity	0.6844	NPC193267
Remote Similarity	0.6844	NPC213530
Remote Similarity	0.6809	NPC470586
Remote Similarity	0.6802	NPC130570
Remote Similarity	0.6792	NPC123976
Remote Similarity	0.6792	NPC167860
Remote Similarity	0.6776	NPC250178
Remote Similarity	0.6769	NPC472289
Remote Similarity	0.675	NPC469589
Remote Similarity	0.6742	NPC164664
Remote Similarity	0.6735	NPC469594
Remote Similarity	0.672	NPC187145
Remote Similarity	0.672	NPC473185
Remote Similarity	0.6707	NPC17565
Remote Similarity	0.6696	NPC110741
Remote Similarity	0.6695	NPC329747
Remote Similarity	0.6694	NPC473513
Remote Similarity	0.6693	NPC314954
Remote Similarity	0.6682	NPC208060
Remote Similarity	0.668	NPC132631
Remote Similarity	0.668	NPC469554
Remote Similarity	0.668	NPC103687
Remote Similarity	0.6667	NPC65277
Remote Similarity	0.6653	NPC477110
Remote Similarity	0.6652	NPC118776
Remote Similarity	0.6652	NPC477891
Remote Similarity	0.664	NPC475253
Remote Similarity	0.6639	NPC18348
Remote Similarity	0.6624	NPC315957
Remote Similarity	0.6623	NPC230805
Remote Similarity	0.6614	NPC2497
Remote Similarity	0.6611	NPC475774
Remote Similarity	0.6597	NPC232727
Remote Similarity	0.658	NPC254762
Remote Similarity	0.6573	NPC473179
Remote Similarity	0.657	NPC477111
Remote Similarity	0.6569	NPC475112
Remote Similarity	0.6569	NPC291535
Remote Similarity	0.6569	NPC475085
Remote Similarity	0.6562	NPC476686
Remote Similarity	0.6562	NPC105758
Remote Similarity	0.6562	NPC476688
Remote Similarity	0.6561	NPC66777
Remote Similarity	0.6561	NPC471762
Remote Similarity	0.6557	NPC242923
Remote Similarity	0.6556	NPC476106
Remote Similarity	0.6549	NPC101543
Remote Similarity	0.6547	NPC278874
Remote Similarity	0.6546	NPC132642
Remote Similarity	0.654	NPC72211
Remote Similarity	0.6537	NPC314573
Remote Similarity	0.6535	NPC115595
Remote Similarity	0.6531	NPC112206
Remote Similarity	0.6531	NPC202605
Remote Similarity	0.6525	NPC471614
Remote Similarity	0.652	NPC283152
Remote Similarity	0.6516	NPC224632
Remote Similarity	0.6515	NPC264166
Remote Similarity	0.6515	NPC165349
Remote Similarity	0.6515	NPC118832
Remote Similarity	0.6515	NPC476581
Remote Similarity	0.6515	NPC16452
Remote Similarity	0.6515	NPC329708
Remote Similarity	0.6515	NPC47059
Remote Similarity	0.6515	NPC470930
Remote Similarity	0.6515	NPC36229
Remote Similarity	0.6515	NPC274291
Remote Similarity	0.6512	NPC473183
Remote Similarity	0.6502	NPC470931
Remote Similarity	0.6498	NPC473184
Remote Similarity	0.6498	NPC243834
Remote Similarity	0.6498	NPC70956
Remote Similarity	0.6489	NPC208522
Remote Similarity	0.6488	NPC477113
Remote Similarity	0.6484	NPC49547
Remote Similarity	0.6475	NPC209769
Remote Similarity	0.6463	NPC48353
Remote Similarity	0.6463	NPC94157
Remote Similarity	0.6463	NPC26679
Remote Similarity	0.6463	NPC264176
Remote Similarity	0.6462	NPC41501
Remote Similarity	0.6459	NPC180504
Remote Similarity	0.6456	NPC70259
Remote Similarity	0.6452	NPC170114
Remote Similarity	0.645	NPC84478
Remote Similarity	0.645	NPC62069
Remote Similarity	0.6449	NPC11464
Remote Similarity	0.6448	NPC472061
Remote Similarity	0.6445	NPC300114
Remote Similarity	0.6444	NPC476578
Remote Similarity	0.6444	NPC4071
Remote Similarity	0.6444	NPC476582
Remote Similarity	0.6422	NPC42591
Remote Similarity	0.642	NPC472111
Remote Similarity	0.6417	NPC19872
Remote Similarity	0.6417	NPC121772
Remote Similarity	0.6417	NPC470018
Remote Similarity	0.6414	NPC43787
Remote Similarity	0.6414	NPC205934
Remote Similarity	0.6411	NPC470549
Remote Similarity	0.6408	NPC201697
Remote Similarity	0.6405	NPC162484
Remote Similarity	0.6405	NPC476138
Remote Similarity	0.6405	NPC245816
Remote Similarity	0.6404	NPC473432
Remote Similarity	0.6395	NPC473182
Remote Similarity	0.6393	NPC193777
Remote Similarity	0.6392	NPC74575
Remote Similarity	0.639	NPC267423
Remote Similarity	0.639	NPC31930
Remote Similarity	0.6386	NPC288349
Remote Similarity	0.6386	NPC470799
Remote Similarity	0.6386	NPC8022
Remote Similarity	0.6382	NPC290689
Remote Similarity	0.6382	NPC199667
Remote Similarity	0.638	NPC26850
Remote Similarity	0.6375	NPC128823
Remote Similarity	0.6375	NPC308906
Remote Similarity	0.6375	NPC287437
Remote Similarity	0.6374	NPC132385
Remote Similarity	0.6371	NPC476287
Remote Similarity	0.6364	NPC280272
Remote Similarity	0.636	NPC305984
Remote Similarity	0.6356	NPC208284
Remote Similarity	0.6349	NPC329793
Remote Similarity	0.6349	NPC477533
Remote Similarity	0.6349	NPC11017
Remote Similarity	0.6346	NPC295228
Remote Similarity	0.6341	NPC473181
Remote Similarity	0.6341	NPC174758
Remote Similarity	0.6341	NPC185782
Remote Similarity	0.6337	NPC223427
Remote Similarity	0.6335	NPC473041
Remote Similarity	0.6335	NPC197141
Remote Similarity	0.6332	NPC288943
Remote Similarity	0.6331	NPC316981
Remote Similarity	0.6331	NPC296482
Remote Similarity	0.6331	NPC202768
Remote Similarity	0.6331	NPC53069
Remote Similarity	0.6328	NPC257851
Remote Similarity	0.6326	NPC477806
Remote Similarity	0.6326	NPC477795
Remote Similarity	0.6326	NPC477796
Remote Similarity	0.6326	NPC316756
Remote Similarity	0.6326	NPC477805
Remote Similarity	0.6324	NPC477532
Remote Similarity	0.6324	NPC310118
Remote Similarity	0.6324	NPC60621
Remote Similarity	0.6322	NPC184680
Remote Similarity	0.6322	NPC476044
Remote Similarity	0.632	NPC148183
Remote Similarity	0.632	NPC152768
Remote Similarity	0.6318	NPC21461
Remote Similarity	0.6318	NPC242209
Remote Similarity	0.6318	NPC13880
Remote Similarity	0.6314	NPC125597
Remote Similarity	0.6314	NPC471593
Remote Similarity	0.6314	NPC21638
Remote Similarity	0.6312	NPC99891
Remote Similarity	0.631	NPC63109
Remote Similarity	0.6305	NPC266931
Remote Similarity	0.6305	NPC478074
Remote Similarity	0.6304	NPC96890
Remote Similarity	0.6304	NPC252251
Remote Similarity	0.6303	NPC307963
Remote Similarity	0.6301	NPC476465
Remote Similarity	0.6299	NPC220851
Remote Similarity	0.6298	NPC46580
Remote Similarity	0.6298	NPC470784
Remote Similarity	0.6298	NPC470785
Remote Similarity	0.6296	NPC66815
Remote Similarity	0.6295	NPC177404
Remote Similarity	0.6292	NPC267928
Remote Similarity	0.6292	NPC270515
Remote Similarity	0.6288	NPC171393
Remote Similarity	0.6288	NPC295452
Remote Similarity	0.6286	NPC470164
Remote Similarity	0.6286	NPC323345
Remote Similarity	0.6274	NPC477861
Remote Similarity	0.627	NPC303658
Remote Similarity	0.6269	NPC323198
Remote Similarity	0.6269	NPC473105
Remote Similarity	0.6267	NPC118511
Remote Similarity	0.6265	NPC96405
Remote Similarity	0.6265	NPC203168

Drug Structure

NPD5876 OpenBabel08211708292D 38 39 0 0 0 0 0 0 0 0999 V2000 4.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -8.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -7.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 -4.1144 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 19 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 34 1 0 0 0 0 10 33 1 0 0 0 0 11 33 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 27 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 34 1 0 0 0 0 23 30 2 3 0 0 0 23 32 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 29 37 1 0 0 0 0 32 38 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	485.16
ALogP	0.8094
MLogP	3
XLogP	3.625
HDA	7
HBD	2
Rotatable Bonds	12
TPSA	92.1
RO5 Violation	0