NPASS drugs

Drug Information

Drug ID:	NPD7572
Drug Name:	Entrectinib
Molecular Formula:	C31H34F2N6O2
Canonical SMILES:	CN1CCN(CC1)c1ccc(c(c1)NC1CCOCC1)C(=O)N=c1[nH][nH]c2c1cc(cc2)Cc1cc(F)cc(c1)F
Standard InCHI:	InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
Standard InCHIKey:	HAYYBYPASCDWEQ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7572

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	287
0.1-0.2	1855
0.2-0.3	10838
0.3-0.4	12829
0.4-0.5	2916
0.5-0.6	1896
0.6-0.7	268
0.7-0.8	1
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	0.7135	NPC2823
Remote Similarity	0.6989	NPC295021
Remote Similarity	0.69	NPC133003
Remote Similarity	0.685	NPC21429
Remote Similarity	0.6845	NPC117032
Remote Similarity	0.6833	NPC83214
Remote Similarity	0.6782	NPC17273
Remote Similarity	0.6782	NPC141612
Remote Similarity	0.6782	NPC135601
Remote Similarity	0.676	NPC300299
Remote Similarity	0.6735	NPC318183
Remote Similarity	0.6704	NPC316104
Remote Similarity	0.6704	NPC162417
Remote Similarity	0.6684	NPC472118
Remote Similarity	0.6683	NPC471742
Remote Similarity	0.6667	NPC106118
Remote Similarity	0.665	NPC292265
Remote Similarity	0.6649	NPC84317
Remote Similarity	0.6634	NPC470317
Remote Similarity	0.6633	NPC471743
Remote Similarity	0.6617	NPC88110
Remote Similarity	0.6615	NPC471130
Remote Similarity	0.6612	NPC207554
Remote Similarity	0.6605	NPC471155
Remote Similarity	0.6602	NPC324091
Remote Similarity	0.6602	NPC313293
Remote Similarity	0.6598	NPC282339
Remote Similarity	0.6598	NPC99632
Remote Similarity	0.6582	NPC214960
Remote Similarity	0.6582	NPC279527
Remote Similarity	0.6576	NPC471164
Remote Similarity	0.6574	NPC270241
Remote Similarity	0.6567	NPC474041
Remote Similarity	0.6561	NPC471197
Remote Similarity	0.6559	NPC136002
Remote Similarity	0.6558	NPC225400
Remote Similarity	0.6532	NPC471198
Remote Similarity	0.653	NPC6865
Remote Similarity	0.653	NPC153980
Remote Similarity	0.6528	NPC61013
Remote Similarity	0.6528	NPC470786
Remote Similarity	0.6528	NPC472538
Remote Similarity	0.6524	NPC245916
Remote Similarity	0.6516	NPC471192
Remote Similarity	0.6513	NPC88970
Remote Similarity	0.6513	NPC469741
Remote Similarity	0.6495	NPC154478
Remote Similarity	0.6484	NPC72956
Remote Similarity	0.6481	NPC471191
Remote Similarity	0.648	NPC138293
Remote Similarity	0.648	NPC113056
Remote Similarity	0.6474	NPC473329
Remote Similarity	0.6471	NPC470205
Remote Similarity	0.6468	NPC475607
Remote Similarity	0.6462	NPC248117
Remote Similarity	0.6459	NPC472113
Remote Similarity	0.645	NPC177261
Remote Similarity	0.645	NPC242269
Remote Similarity	0.6445	NPC470787
Remote Similarity	0.6445	NPC472540
Remote Similarity	0.6445	NPC472539
Remote Similarity	0.6443	NPC222029
Remote Similarity	0.6443	NPC104345
Remote Similarity	0.6442	NPC472112
Remote Similarity	0.6436	NPC474081
Remote Similarity	0.6422	NPC285192
Remote Similarity	0.6418	NPC475594
Remote Similarity	0.6415	NPC472541
Remote Similarity	0.6415	NPC472542
Remote Similarity	0.6415	NPC471199
Remote Similarity	0.641	NPC193410
Remote Similarity	0.6409	NPC207428
Remote Similarity	0.6398	NPC471574
Remote Similarity	0.6396	NPC189116
Remote Similarity	0.6384	NPC248601
Remote Similarity	0.6382	NPC63047
Remote Similarity	0.6382	NPC475248
Remote Similarity	0.6381	NPC272458
Remote Similarity	0.638	NPC471194
Remote Similarity	0.638	NPC471193
Remote Similarity	0.6378	NPC225319
Remote Similarity	0.6368	NPC252572
Remote Similarity	0.6368	NPC102592
Remote Similarity	0.6368	NPC79356
Remote Similarity	0.6359	NPC123241
Remote Similarity	0.6359	NPC113946
Remote Similarity	0.6355	NPC14849
Remote Similarity	0.6345	NPC293458
Remote Similarity	0.6327	NPC276085
Remote Similarity	0.6324	NPC131450
Remote Similarity	0.6324	NPC147298
Remote Similarity	0.6324	NPC475094
Remote Similarity	0.6324	NPC475761
Remote Similarity	0.6324	NPC182057
Remote Similarity	0.6318	NPC355
Remote Similarity	0.6316	NPC63199
Remote Similarity	0.6316	NPC324445
Remote Similarity	0.6316	NPC111602
Remote Similarity	0.6316	NPC102338
Remote Similarity	0.6316	NPC196251
Remote Similarity	0.6313	NPC317701
Remote Similarity	0.6305	NPC151635
Remote Similarity	0.6305	NPC203202
Remote Similarity	0.6305	NPC264482
Remote Similarity	0.6301	NPC243850
Remote Similarity	0.6301	NPC477065
Remote Similarity	0.63	NPC167724
Remote Similarity	0.63	NPC223595
Remote Similarity	0.63	NPC224970
Remote Similarity	0.6298	NPC66210
Remote Similarity	0.6293	NPC286994
Remote Similarity	0.6291	NPC472116
Remote Similarity	0.6287	NPC161861
Remote Similarity	0.6286	NPC329858
Remote Similarity	0.628	NPC258480
Remote Similarity	0.6276	NPC76982
Remote Similarity	0.6271	NPC268534
Remote Similarity	0.6269	NPC66936
Remote Similarity	0.6268	NPC473815
Remote Similarity	0.6267	NPC162730
Remote Similarity	0.6267	NPC474116
Remote Similarity	0.6263	NPC176983
Remote Similarity	0.6257	NPC130251
Remote Similarity	0.6256	NPC328611
Remote Similarity	0.625	NPC300596
Remote Similarity	0.625	NPC237649
Remote Similarity	0.6244	NPC36495
Remote Similarity	0.6244	NPC19692
Remote Similarity	0.6244	NPC198401
Remote Similarity	0.6244	NPC220151
Remote Similarity	0.6243	NPC209389
Remote Similarity	0.6239	NPC295548
Remote Similarity	0.6232	NPC159963
Remote Similarity	0.6231	NPC271797
Remote Similarity	0.6231	NPC21174
Remote Similarity	0.6221	NPC471944
Remote Similarity	0.6217	NPC115588
Remote Similarity	0.6212	NPC309531
Remote Similarity	0.6212	NPC472102
Remote Similarity	0.6209	NPC471195
Remote Similarity	0.6209	NPC471196
Remote Similarity	0.6207	NPC251212
Remote Similarity	0.6207	NPC139085
Remote Similarity	0.6207	NPC471762
Remote Similarity	0.6207	NPC66777
Remote Similarity	0.6207	NPC214626
Remote Similarity	0.6205	NPC478076
Remote Similarity	0.6203	NPC469560
Remote Similarity	0.6202	NPC477003
Remote Similarity	0.6197	NPC472210
Remote Similarity	0.6197	NPC247735
Remote Similarity	0.6197	NPC472295
Remote Similarity	0.6197	NPC269886
Remote Similarity	0.6197	NPC81802
Remote Similarity	0.6195	NPC15384
Remote Similarity	0.6195	NPC234987
Remote Similarity	0.6195	NPC244425
Remote Similarity	0.6195	NPC186669
Remote Similarity	0.6193	NPC226143
Remote Similarity	0.619	NPC14994
Remote Similarity	0.6186	NPC162440
Remote Similarity	0.6186	NPC314223
Remote Similarity	0.6181	NPC472121
Remote Similarity	0.6181	NPC194881
Remote Similarity	0.6178	NPC477979
Remote Similarity	0.6176	NPC470548
Remote Similarity	0.6175	NPC254240
Remote Similarity	0.6175	NPC128265
Remote Similarity	0.6175	NPC199851
Remote Similarity	0.6175	NPC294909
Remote Similarity	0.6175	NPC312870
Remote Similarity	0.6172	NPC472107
Remote Similarity	0.6172	NPC79062
Remote Similarity	0.6165	NPC99043
Remote Similarity	0.6165	NPC6974
Remote Similarity	0.6165	NPC218594
Remote Similarity	0.6164	NPC157931
Remote Similarity	0.6164	NPC257851
Remote Similarity	0.6161	NPC473666
Remote Similarity	0.6161	NPC175474
Remote Similarity	0.6157	NPC52557
Remote Similarity	0.615	NPC122553
Remote Similarity	0.614	NPC472293
Remote Similarity	0.6136	NPC329833
Remote Similarity	0.6133	NPC471741
Remote Similarity	0.6132	NPC314333
Remote Similarity	0.613	NPC220851
Remote Similarity	0.6129	NPC472296
Remote Similarity	0.6129	NPC472297
Remote Similarity	0.6124	NPC257490
Remote Similarity	0.6124	NPC472119
Remote Similarity	0.6124	NPC103292
Remote Similarity	0.612	NPC472245
Remote Similarity	0.612	NPC314431
Remote Similarity	0.6119	NPC472106
Remote Similarity	0.6117	NPC14325
Remote Similarity	0.6117	NPC28848
Remote Similarity	0.6114	NPC323969
Remote Similarity	0.6108	NPC471943
Remote Similarity	0.6105	NPC472241

Drug Structure

NPD7572 OpenBabel08211712022D 44 49 0 0 0 0 0 0 0 0999 V2000 7.8988 -4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -0.8660 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 5.3007 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -2.4945 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 6.1667 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 -3.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 -2.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 -4.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3396 -4.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 -3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 -3.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6705 -4.8782 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 4.4347 -2.4945 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 -0.8090 -1.4013 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 -0.9945 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 1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6998 -2.4408 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 -5.8292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.0055 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 -0.9781 0.2079 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 7.0327 -3.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -2.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 1.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 0.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 5 2 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 28 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 39 1 0 0 0 0 12 41 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 23 2 0 0 0 0 17 20 2 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 25 2 0 0 0 0 19 29 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 39 1 0 0 0 0 26 29 2 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 36 1 0 0 0 0 29 34 1 0 0 0 0 30 35 2 3 0 0 0 30 37 1 0 0 0 0 31 35 1 0 0 0 0 31 40 2 0 0 0 0 34 42 1 0 0 0 0 36 37 1 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008673
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25141092
ChEBI
CAS Number

Drug Properties

Molecular Weight	560.27
ALogP	-1.2537
MLogP	3.77
XLogP	6.667
HDA	8
HBD	3
Rotatable Bonds	10
TPSA	81.23
RO5 Violation	1