NPASS drugs

Drug Information

Drug ID:	NPD7172
Drug Name:	Ponatinib Hydrochloride
Molecular Formula:	C29H27F3N6O.ClH
Canonical SMILES:	CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2n1nccc2)C.Cl
Standard InCHI:	InChI=1S/C29H27F3N6O.ClH/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37;/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39);1H
Standard InCHIKey:	BWTNNZPNKQIADY-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7172

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	673
0.1-0.2	6622
0.2-0.3	15255
0.3-0.4	5105
0.4-0.5	1496
0.5-0.6	1535
0.6-0.7	201
0.7-0.8	3
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	0.7137	NPC116555
Intermediate Similarity	0.7109	NPC317054
Intermediate Similarity	0.7039	NPC267811
Remote Similarity	0.6972	NPC141612
Remote Similarity	0.6972	NPC135601
Remote Similarity	0.6972	NPC17273
Remote Similarity	0.6929	NPC116622
Remote Similarity	0.6812	NPC317701
Remote Similarity	0.6804	NPC21429
Remote Similarity	0.6798	NPC469308
Remote Similarity	0.6714	NPC56233
Remote Similarity	0.6698	NPC478182
Remote Similarity	0.6667	NPC935
Remote Similarity	0.6667	NPC267078
Remote Similarity	0.6653	NPC153980
Remote Similarity	0.6653	NPC6865
Remote Similarity	0.6651	NPC237188
Remote Similarity	0.664	NPC474357
Remote Similarity	0.6639	NPC177996
Remote Similarity	0.6639	NPC147983
Remote Similarity	0.6637	NPC326422
Remote Similarity	0.6636	NPC191415
Remote Similarity	0.661	NPC72956
Remote Similarity	0.6604	NPC215584
Remote Similarity	0.6604	NPC44773
Remote Similarity	0.6591	NPC16659
Remote Similarity	0.6578	NPC324091
Remote Similarity	0.6573	NPC478185
Remote Similarity	0.6559	NPC470323
Remote Similarity	0.6557	NPC293487
Remote Similarity	0.6545	NPC265710
Remote Similarity	0.6542	NPC478184
Remote Similarity	0.6532	NPC102755
Remote Similarity	0.6532	NPC470205
Remote Similarity	0.6522	NPC34837
Remote Similarity	0.652	NPC272458
Remote Similarity	0.6513	NPC471603
Remote Similarity	0.6513	NPC471193
Remote Similarity	0.6513	NPC471194
Remote Similarity	0.65	NPC471192
Remote Similarity	0.6495	NPC470203
Remote Similarity	0.6484	NPC471579
Remote Similarity	0.6481	NPC478183
Remote Similarity	0.6479	NPC300238
Remote Similarity	0.6473	NPC476341
Remote Similarity	0.6473	NPC308931
Remote Similarity	0.6473	NPC99939
Remote Similarity	0.6449	NPC470204
Remote Similarity	0.6435	NPC128244
Remote Similarity	0.6432	NPC62995
Remote Similarity	0.6429	NPC467063
Remote Similarity	0.6425	NPC473380
Remote Similarity	0.6425	NPC240088
Remote Similarity	0.6417	NPC282247
Remote Similarity	0.6415	NPC476219
Remote Similarity	0.6404	NPC476460
Remote Similarity	0.6402	NPC54981
Remote Similarity	0.64	NPC133003
Remote Similarity	0.6382	NPC476817
Remote Similarity	0.638	NPC280852
Remote Similarity	0.6376	NPC70949
Remote Similarity	0.6376	NPC216550
Remote Similarity	0.6371	NPC243850
Remote Similarity	0.6368	NPC73994
Remote Similarity	0.6364	NPC470731
Remote Similarity	0.6351	NPC157583
Remote Similarity	0.6347	NPC32534
Remote Similarity	0.6347	NPC91895
Remote Similarity	0.6338	NPC120070
Remote Similarity	0.6336	NPC167710
Remote Similarity	0.6335	NPC293216
Remote Similarity	0.6326	NPC56765
Remote Similarity	0.6321	NPC470233
Remote Similarity	0.6316	NPC103119
Remote Similarity	0.6313	NPC90723
Remote Similarity	0.6309	NPC474916
Remote Similarity	0.6305	NPC476491
Remote Similarity	0.6296	NPC122141
Remote Similarity	0.6295	NPC88110
Remote Similarity	0.6291	NPC325903
Remote Similarity	0.6283	NPC477003
Remote Similarity	0.6282	NPC237414
Remote Similarity	0.6278	NPC284775
Remote Similarity	0.6276	NPC71238
Remote Similarity	0.6267	NPC225018
Remote Similarity	0.6255	NPC69843
Remote Similarity	0.625	NPC12649
Remote Similarity	0.624	NPC470702
Remote Similarity	0.624	NPC473218
Remote Similarity	0.6233	NPC151635
Remote Similarity	0.6222	NPC24864
Remote Similarity	0.6222	NPC477042
Remote Similarity	0.6216	NPC161861
Remote Similarity	0.6214	NPC470703
Remote Similarity	0.621	NPC312942
Remote Similarity	0.621	NPC327095
Remote Similarity	0.6207	NPC304203
Remote Similarity	0.6205	NPC83774
Remote Similarity	0.6195	NPC470677
Remote Similarity	0.6193	NPC194881
Remote Similarity	0.6192	NPC471191
Remote Similarity	0.6188	NPC469529
Remote Similarity	0.6187	NPC472207
Remote Similarity	0.6186	NPC476297
Remote Similarity	0.6186	NPC121327
Remote Similarity	0.6185	NPC40455
Remote Similarity	0.6182	NPC114637
Remote Similarity	0.6179	NPC179787
Remote Similarity	0.6179	NPC114209
Remote Similarity	0.6179	NPC201380
Remote Similarity	0.6178	NPC11126
Remote Similarity	0.6175	NPC80681
Remote Similarity	0.6175	NPC318065
Remote Similarity	0.6175	NPC206819
Remote Similarity	0.6174	NPC255909
Remote Similarity	0.6165	NPC63109
Remote Similarity	0.6164	NPC47190
Remote Similarity	0.6164	NPC21174
Remote Similarity	0.6164	NPC265100
Remote Similarity	0.6164	NPC271797
Remote Similarity	0.6163	NPC470732
Remote Similarity	0.616	NPC19170
Remote Similarity	0.6157	NPC476527
Remote Similarity	0.6157	NPC94752
Remote Similarity	0.6154	NPC102592
Remote Similarity	0.6154	NPC79356
Remote Similarity	0.615	NPC40530
Remote Similarity	0.615	NPC314281
Remote Similarity	0.615	NPC321911
Remote Similarity	0.615	NPC61011
Remote Similarity	0.6148	NPC234078
Remote Similarity	0.6148	NPC221100
Remote Similarity	0.6144	NPC81535
Remote Similarity	0.614	NPC228835
Remote Similarity	0.614	NPC108011
Remote Similarity	0.6134	NPC143977
Remote Similarity	0.6132	NPC63545
Remote Similarity	0.6132	NPC478186
Remote Similarity	0.6129	NPC472832
Remote Similarity	0.6129	NPC18308
Remote Similarity	0.6126	NPC194411
Remote Similarity	0.6125	NPC472064
Remote Similarity	0.6123	NPC307191
Remote Similarity	0.6113	NPC473310
Remote Similarity	0.6103	NPC469811
Remote Similarity	0.6102	NPC265576
Remote Similarity	0.6102	NPC474389
Remote Similarity	0.6094	NPC158055
Remote Similarity	0.6093	NPC472260
Remote Similarity	0.6091	NPC317105
Remote Similarity	0.6087	NPC62749
Remote Similarity	0.6087	NPC297862
Remote Similarity	0.6087	NPC156003
Remote Similarity	0.6083	NPC51054
Remote Similarity	0.6083	NPC88115
Remote Similarity	0.6083	NPC473376
Remote Similarity	0.6082	NPC74619
Remote Similarity	0.6082	NPC31700
Remote Similarity	0.6078	NPC231536
Remote Similarity	0.6076	NPC201266
Remote Similarity	0.6076	NPC268744
Remote Similarity	0.6076	NPC475914
Remote Similarity	0.6076	NPC220797
Remote Similarity	0.6076	NPC153123
Remote Similarity	0.6076	NPC474318
Remote Similarity	0.6073	NPC27041
Remote Similarity	0.607	NPC46895
Remote Similarity	0.6068	NPC188821
Remote Similarity	0.6068	NPC474180
Remote Similarity	0.6063	NPC470730
Remote Similarity	0.6063	NPC477175
Remote Similarity	0.6063	NPC42372
Remote Similarity	0.6058	NPC238457
Remote Similarity	0.6055	NPC76982
Remote Similarity	0.6055	NPC236711
Remote Similarity	0.6055	NPC286427
Remote Similarity	0.605	NPC166209
Remote Similarity	0.605	NPC269203
Remote Similarity	0.605	NPC13456
Remote Similarity	0.605	NPC77241
Remote Similarity	0.6047	NPC40070
Remote Similarity	0.6044	NPC275305
Remote Similarity	0.6044	NPC37423
Remote Similarity	0.6039	NPC475859
Remote Similarity	0.6039	NPC475969
Remote Similarity	0.6035	NPC215795
Remote Similarity	0.6035	NPC176199
Remote Similarity	0.6034	NPC473666
Remote Similarity	0.6029	NPC169433
Remote Similarity	0.6028	NPC470111
Remote Similarity	0.6027	NPC41257
Remote Similarity	0.6027	NPC201634
Remote Similarity	0.6024	NPC56109
Remote Similarity	0.6024	NPC191382
Remote Similarity	0.6019	NPC70406
Remote Similarity	0.6016	NPC165743
Remote Similarity	0.6015	NPC295452
Remote Similarity	0.6015	NPC171393
Remote Similarity	0.6009	NPC470440
Remote Similarity	0.6008	NPC173344

Drug Structure

NPD7172 OpenBabel08211711362D 41 44 0 0 0 0 0 0 0 0999 V2000 8.2942 -3.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -5.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0857 -0.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -7.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -3.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -6.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -7.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -7.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -7.8966 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -7.0306 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.8966 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 -3.0602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 -1.6590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -7.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 -2.4021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -7.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4675 2.4178 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -8.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 36 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 20 2 0 0 0 0 6 22 2 0 0 0 0 7 9 2 0 0 0 0 7 23 1 0 0 0 0 8 10 3 0 0 0 0 8 21 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 34 2 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 24 2 0 0 0 0 17 26 1 0 0 0 0 18 25 2 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 22 28 1 0 0 0 0 23 26 2 0 0 0 0 24 35 1 0 0 0 0 25 38 1 0 0 0 0 26 29 1 0 0 0 0 27 33 2 0 0 0 0 27 38 1 0 0 0 0 28 35 1 0 0 0 0 28 39 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 34 38 1 0 0 0 0 35 41 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	532.22
ALogP	1.8956
MLogP	3.55
XLogP	6.327
HDA	7
HBD	1
Rotatable Bonds	11
TPSA	65.77
RO5 Violation	1