NPASS drugs

Drug Information

Drug ID:	NPD7392
Drug Name:	Merestinib
Molecular Formula:	C30H22F2N6O3
Canonical SMILES:	Fc1ccc(cc1)n1c(C)ccc(c1=O)C(=O)Nc1ccc(c(c1)F)Oc1cc2cnn(c2cc1c1c[nH]nc1)C
Standard InCHI:	InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)
Standard InCHIKey:	QHADVLVFMKEIIP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7392

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	547
0.1-0.2	3353
0.2-0.3	9457
0.3-0.4	7219
0.4-0.5	7692
0.5-0.6	2084
0.6-0.7	520
0.7-0.8	18
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	0.7605	NPC180504
Intermediate Similarity	0.7241	NPC208284
Intermediate Similarity	0.7232	NPC194967
Intermediate Similarity	0.7186	NPC82548
Intermediate Similarity	0.7177	NPC478081
Intermediate Similarity	0.7137	NPC477066
Intermediate Similarity	0.713	NPC92111
Intermediate Similarity	0.7112	NPC476465
Intermediate Similarity	0.7085	NPC76748
Intermediate Similarity	0.7075	NPC26543
Intermediate Similarity	0.7067	NPC307963
Intermediate Similarity	0.7046	NPC170114
Intermediate Similarity	0.704	NPC473540
Intermediate Similarity	0.704	NPC478082
Intermediate Similarity	0.704	NPC296527
Intermediate Similarity	0.704	NPC477067
Intermediate Similarity	0.7037	NPC157931
Intermediate Similarity	0.7004	NPC470549
Remote Similarity	0.6992	NPC196718
Remote Similarity	0.6983	NPC285558
Remote Similarity	0.6936	NPC174672
Remote Similarity	0.6929	NPC17437
Remote Similarity	0.6923	NPC102593
Remote Similarity	0.692	NPC94157
Remote Similarity	0.692	NPC473180
Remote Similarity	0.6901	NPC280799
Remote Similarity	0.6895	NPC141053
Remote Similarity	0.6891	NPC478074
Remote Similarity	0.6883	NPC176538
Remote Similarity	0.6883	NPC475253
Remote Similarity	0.6877	NPC142385
Remote Similarity	0.6873	NPC478083
Remote Similarity	0.687	NPC252251
Remote Similarity	0.6864	NPC201697
Remote Similarity	0.686	NPC477533
Remote Similarity	0.6856	NPC251090
Remote Similarity	0.6856	NPC472193
Remote Similarity	0.6855	NPC473186
Remote Similarity	0.685	NPC78609
Remote Similarity	0.6842	NPC209174
Remote Similarity	0.6835	NPC471304
Remote Similarity	0.6834	NPC478080
Remote Similarity	0.6829	NPC257851
Remote Similarity	0.6822	NPC287208
Remote Similarity	0.682	NPC266931
Remote Similarity	0.6816	NPC176127
Remote Similarity	0.6815	NPC477531
Remote Similarity	0.6805	NPC469727
Remote Similarity	0.6802	NPC477607
Remote Similarity	0.68	NPC39370
Remote Similarity	0.6795	NPC475774
Remote Similarity	0.6795	NPC162484
Remote Similarity	0.6793	NPC174758
Remote Similarity	0.679	NPC276657
Remote Similarity	0.6789	NPC227908
Remote Similarity	0.6786	NPC11408
Remote Similarity	0.6786	NPC101350
Remote Similarity	0.6773	NPC477549
Remote Similarity	0.6772	NPC72905
Remote Similarity	0.6746	NPC235685
Remote Similarity	0.6734	NPC314954
Remote Similarity	0.6732	NPC217554
Remote Similarity	0.6725	NPC99666
Remote Similarity	0.6721	NPC132642
Remote Similarity	0.6721	NPC472099
Remote Similarity	0.672	NPC101543
Remote Similarity	0.672	NPC469554
Remote Similarity	0.6708	NPC477609
Remote Similarity	0.6708	NPC48353
Remote Similarity	0.6695	NPC475070
Remote Similarity	0.6695	NPC199667
Remote Similarity	0.6694	NPC473185
Remote Similarity	0.6681	NPC211813
Remote Similarity	0.6681	NPC77555
Remote Similarity	0.668	NPC15801
Remote Similarity	0.668	NPC476287
Remote Similarity	0.6667	NPC477608
Remote Similarity	0.6667	NPC476041
Remote Similarity	0.6667	NPC329793
Remote Similarity	0.6667	NPC471762
Remote Similarity	0.6667	NPC304926
Remote Similarity	0.6654	NPC137353
Remote Similarity	0.6654	NPC284141
Remote Similarity	0.6653	NPC49547
Remote Similarity	0.6653	NPC86078
Remote Similarity	0.6653	NPC323969
Remote Similarity	0.6653	NPC473181
Remote Similarity	0.6652	NPC171171
Remote Similarity	0.664	NPC326363
Remote Similarity	0.664	NPC322482
Remote Similarity	0.6639	NPC96321
Remote Similarity	0.6638	NPC13880
Remote Similarity	0.6626	NPC274982
Remote Similarity	0.6626	NPC477532
Remote Similarity	0.6625	NPC167860
Remote Similarity	0.6625	NPC123976
Remote Similarity	0.6616	NPC53534
Remote Similarity	0.6612	NPC477610
Remote Similarity	0.6608	NPC314002
Remote Similarity	0.6601	NPC325976
Remote Similarity	0.6596	NPC121772
Remote Similarity	0.6587	NPC207686
Remote Similarity	0.6583	NPC476116
Remote Similarity	0.6582	NPC223427
Remote Similarity	0.6581	NPC72211
Remote Similarity	0.6578	NPC70092
Remote Similarity	0.6578	NPC303374
Remote Similarity	0.6575	NPC295228
Remote Similarity	0.6573	NPC130570
Remote Similarity	0.6571	NPC264285
Remote Similarity	0.6571	NPC303658
Remote Similarity	0.6568	NPC267423
Remote Similarity	0.6567	NPC70259
Remote Similarity	0.6564	NPC204717
Remote Similarity	0.656	NPC74575
Remote Similarity	0.6558	NPC314222
Remote Similarity	0.6558	NPC196449
Remote Similarity	0.6556	NPC470020
Remote Similarity	0.6545	NPC193267
Remote Similarity	0.6545	NPC46451
Remote Similarity	0.6545	NPC213530
Remote Similarity	0.654	NPC329982
Remote Similarity	0.654	NPC295898
Remote Similarity	0.6538	NPC156704
Remote Similarity	0.6534	NPC66777
Remote Similarity	0.6534	NPC311906
Remote Similarity	0.6531	NPC305984
Remote Similarity	0.6527	NPC300156
Remote Similarity	0.6527	NPC45190
Remote Similarity	0.6525	NPC19872
Remote Similarity	0.6525	NPC315957
Remote Similarity	0.6525	NPC208522
Remote Similarity	0.6524	NPC43787
Remote Similarity	0.6524	NPC131017
Remote Similarity	0.6524	NPC205934
Remote Similarity	0.652	NPC220765
Remote Similarity	0.652	NPC470018
Remote Similarity	0.6513	NPC245816
Remote Similarity	0.6513	NPC476138
Remote Similarity	0.6504	NPC23614
Remote Similarity	0.6504	NPC100079
Remote Similarity	0.6502	NPC316981
Remote Similarity	0.65	NPC193777
Remote Similarity	0.6498	NPC232727
Remote Similarity	0.6494	NPC471593
Remote Similarity	0.6494	NPC478078
Remote Similarity	0.6494	NPC470126
Remote Similarity	0.6492	NPC310118
Remote Similarity	0.6488	NPC11464
Remote Similarity	0.6484	NPC473183
Remote Similarity	0.6484	NPC6786
Remote Similarity	0.6481	NPC198673
Remote Similarity	0.6478	NPC473179
Remote Similarity	0.6478	NPC74360
Remote Similarity	0.6475	NPC149471
Remote Similarity	0.6475	NPC271215
Remote Similarity	0.6471	NPC475112
Remote Similarity	0.6471	NPC291535
Remote Similarity	0.6471	NPC475085
Remote Similarity	0.6468	NPC194740
Remote Similarity	0.6468	NPC152620
Remote Similarity	0.6466	NPC16352
Remote Similarity	0.6466	NPC216612
Remote Similarity	0.6462	NPC472434
Remote Similarity	0.6462	NPC81939
Remote Similarity	0.6459	NPC131486
Remote Similarity	0.645	NPC128751
Remote Similarity	0.645	NPC63971
Remote Similarity	0.645	NPC91868
Remote Similarity	0.6449	NPC235076
Remote Similarity	0.6445	NPC473187
Remote Similarity	0.6444	NPC200836
Remote Similarity	0.6442	NPC478006
Remote Similarity	0.6441	NPC67288
Remote Similarity	0.6441	NPC168911
Remote Similarity	0.644	NPC122436
Remote Similarity	0.6437	NPC178858
Remote Similarity	0.6437	NPC475666
Remote Similarity	0.6434	NPC26679
Remote Similarity	0.6434	NPC472098
Remote Similarity	0.6426	NPC198503
Remote Similarity	0.6423	NPC148183
Remote Similarity	0.6423	NPC152768
Remote Similarity	0.6422	NPC469497
Remote Similarity	0.6422	NPC106833
Remote Similarity	0.642	NPC290689
Remote Similarity	0.642	NPC5145
Remote Similarity	0.642	NPC188420
Remote Similarity	0.6419	NPC84478
Remote Similarity	0.6417	NPC118832
Remote Similarity	0.6417	NPC165349
Remote Similarity	0.6417	NPC47059
Remote Similarity	0.6417	NPC329708
Remote Similarity	0.6417	NPC274291
Remote Similarity	0.6417	NPC264166
Remote Similarity	0.6415	NPC244543
Remote Similarity	0.6414	NPC74413
Remote Similarity	0.6414	NPC287437
Remote Similarity	0.6412	NPC161801
Remote Similarity	0.6411	NPC168209

Drug Structure

NPD7392 OpenBabel08211712022D 43 48 0 0 0 0 0 0 0 0999 V2000 -4.1222 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2562 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7203 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5863 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8543 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7203 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2562 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 3.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5863 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8543 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4523 0.9781 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 5.9781 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 4.1806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 3.3146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2562 5.9781 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 -4.9882 2.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 5.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8543 4.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 5.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2562 6.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 37 1 0 0 0 0 3 9 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 20 2 0 0 0 0 5 8 2 0 0 0 0 5 20 1 0 0 0 0 6 10 2 0 0 0 0 6 21 1 0 0 0 0 7 22 2 0 0 0 0 8 22 1 0 0 0 0 9 23 2 0 0 0 0 10 27 1 0 0 0 0 11 18 2 0 0 0 0 11 28 1 0 0 0 0 12 21 2 0 0 0 0 12 25 1 0 0 0 0 13 24 1 0 0 0 0 13 26 2 0 0 0 0 14 19 2 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 15 34 2 0 0 0 0 16 18 1 0 0 0 0 16 35 2 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 19 24 1 0 0 0 0 20 31 1 0 0 0 0 21 36 1 0 0 0 0 22 38 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 28 2 0 0 0 0 25 27 2 0 0 0 0 25 32 1 0 0 0 0 26 37 1 0 0 0 0 27 41 1 0 0 0 0 28 41 1 0 0 0 0 29 36 1 0 0 0 0 29 39 2 0 0 0 0 30 38 1 0 0 0 0 30 40 2 0 0 0 0 33 34 1 0 0 0 0 33 42 1 0 0 0 0 35 37 1 0 0 0 0 36 43 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	552.17
ALogP	-0.0365
MLogP	3.55
XLogP	4.665
HDA	8
HBD	2
Rotatable Bonds	11
TPSA	105.14
RO5 Violation	0