NPASS drugs

Drug Information

Drug ID:	NPD2349
Drug Name:	Binimetinib
Molecular Formula:	C17H15BrF2N4O3
Canonical SMILES:	OCCON=C(c1cc2n(C)cnc2c(c1Nc1ccc(cc1F)Br)F)O
Standard InCHI:	InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)
Standard InCHIKey:	ACWZRVQXLIRSDF-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2349

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	473
0.1-0.2	6491
0.2-0.3	13696
0.3-0.4	6310
0.4-0.5	2050
0.5-0.6	1579
0.6-0.7	290
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	0.7076	NPC156003
Remote Similarity	0.6978	NPC470505
Remote Similarity	0.681	NPC282247
Remote Similarity	0.6809	NPC250178
Remote Similarity	0.6767	NPC471603
Remote Similarity	0.6727	NPC472289
Remote Similarity	0.6698	NPC164664
Remote Similarity	0.6682	NPC314394
Remote Similarity	0.668	NPC107160
Remote Similarity	0.6667	NPC288445
Remote Similarity	0.6637	NPC304187
Remote Similarity	0.6637	NPC477166
Remote Similarity	0.6625	NPC130570
Remote Similarity	0.6606	NPC477891
Remote Similarity	0.6598	NPC313884
Remote Similarity	0.6598	NPC160666
Remote Similarity	0.6598	NPC98371
Remote Similarity	0.6598	NPC21461
Remote Similarity	0.6594	NPC473761
Remote Similarity	0.6588	NPC476118
Remote Similarity	0.6583	NPC470501
Remote Similarity	0.6575	NPC48938
Remote Similarity	0.6573	NPC30540
Remote Similarity	0.6566	NPC77101
Remote Similarity	0.6562	NPC473342
Remote Similarity	0.6562	NPC477167
Remote Similarity	0.656	NPC39092
Remote Similarity	0.6556	NPC470503
Remote Similarity	0.6545	NPC108011
Remote Similarity	0.6528	NPC317054
Remote Similarity	0.6524	NPC314957
Remote Similarity	0.6524	NPC300238
Remote Similarity	0.6518	NPC158055
Remote Similarity	0.6513	NPC477114
Remote Similarity	0.6509	NPC476124
Remote Similarity	0.6509	NPC476121
Remote Similarity	0.6507	NPC23420
Remote Similarity	0.6507	NPC303820
Remote Similarity	0.6507	NPC106771
Remote Similarity	0.6507	NPC205254
Remote Similarity	0.6504	NPC195314
Remote Similarity	0.6498	NPC121903
Remote Similarity	0.6495	NPC278874
Remote Similarity	0.649	NPC115595
Remote Similarity	0.6483	NPC128084
Remote Similarity	0.6481	NPC208060
Remote Similarity	0.6481	NPC313791
Remote Similarity	0.6478	NPC94211
Remote Similarity	0.6478	NPC52909
Remote Similarity	0.6478	NPC475935
Remote Similarity	0.6473	NPC470502
Remote Similarity	0.6468	NPC113369
Remote Similarity	0.6462	NPC224632
Remote Similarity	0.6457	NPC254762
Remote Similarity	0.6435	NPC476688
Remote Similarity	0.6435	NPC105758
Remote Similarity	0.6435	NPC476686
Remote Similarity	0.6432	NPC102423
Remote Similarity	0.6429	NPC171393
Remote Similarity	0.6429	NPC295452
Remote Similarity	0.6417	NPC475736
Remote Similarity	0.6398	NPC5145
Remote Similarity	0.6395	NPC475070
Remote Similarity	0.6387	NPC477610
Remote Similarity	0.638	NPC144114
Remote Similarity	0.6371	NPC242923
Remote Similarity	0.6367	NPC60006
Remote Similarity	0.6356	NPC80596
Remote Similarity	0.6352	NPC211416
Remote Similarity	0.6341	NPC187145
Remote Similarity	0.6338	NPC131718
Remote Similarity	0.6328	NPC472068
Remote Similarity	0.6327	NPC95783
Remote Similarity	0.6322	NPC63109
Remote Similarity	0.6314	NPC71238
Remote Similarity	0.6306	NPC307191
Remote Similarity	0.6306	NPC233936
Remote Similarity	0.6301	NPC103687
Remote Similarity	0.6301	NPC132631
Remote Similarity	0.6298	NPC114209
Remote Similarity	0.6295	NPC163421
Remote Similarity	0.6295	NPC188387
Remote Similarity	0.6291	NPC230869
Remote Similarity	0.629	NPC69843
Remote Similarity	0.6288	NPC133366
Remote Similarity	0.6286	NPC469975
Remote Similarity	0.6284	NPC158129
Remote Similarity	0.6281	NPC179896
Remote Similarity	0.6281	NPC477609
Remote Similarity	0.6279	NPC472031
Remote Similarity	0.6279	NPC472066
Remote Similarity	0.6279	NPC472067
Remote Similarity	0.6267	NPC317430
Remote Similarity	0.6267	NPC474707
Remote Similarity	0.6261	NPC242209
Remote Similarity	0.626	NPC245348
Remote Similarity	0.626	NPC474196
Remote Similarity	0.6255	NPC470500
Remote Similarity	0.625	NPC195507
Remote Similarity	0.625	NPC284678
Remote Similarity	0.6245	NPC474177
Remote Similarity	0.6239	NPC204565
Remote Similarity	0.6239	NPC317030
Remote Similarity	0.6235	NPC214142
Remote Similarity	0.6234	NPC229332
Remote Similarity	0.6234	NPC54981
Remote Similarity	0.623	NPC474195
Remote Similarity	0.6228	NPC243716
Remote Similarity	0.6223	NPC470497
Remote Similarity	0.6222	NPC15102
Remote Similarity	0.6211	NPC65215
Remote Similarity	0.6211	NPC173028
Remote Similarity	0.621	NPC261251
Remote Similarity	0.6208	NPC294620
Remote Similarity	0.6208	NPC207020
Remote Similarity	0.6205	NPC19679
Remote Similarity	0.6201	NPC324149
Remote Similarity	0.6198	NPC477110
Remote Similarity	0.6197	NPC54537
Remote Similarity	0.6195	NPC90415
Remote Similarity	0.6192	NPC56271
Remote Similarity	0.619	NPC222018
Remote Similarity	0.619	NPC282531
Remote Similarity	0.6189	NPC308906
Remote Similarity	0.6187	NPC470504
Remote Similarity	0.6185	NPC477607
Remote Similarity	0.6185	NPC100547
Remote Similarity	0.6185	NPC477608
Remote Similarity	0.6175	NPC267078
Remote Similarity	0.6175	NPC935
Remote Similarity	0.6169	NPC2497
Remote Similarity	0.6169	NPC471536
Remote Similarity	0.616	NPC322135
Remote Similarity	0.616	NPC223409
Remote Similarity	0.616	NPC95240
Remote Similarity	0.6154	NPC249040
Remote Similarity	0.6154	NPC329688
Remote Similarity	0.6154	NPC189812
Remote Similarity	0.6151	NPC474357
Remote Similarity	0.615	NPC62510
Remote Similarity	0.615	NPC120070
Remote Similarity	0.615	NPC476341
Remote Similarity	0.6147	NPC49217
Remote Similarity	0.6145	NPC304307
Remote Similarity	0.6145	NPC124920
Remote Similarity	0.6145	NPC34580
Remote Similarity	0.6145	NPC118559
Remote Similarity	0.6143	NPC270009
Remote Similarity	0.6143	NPC176199
Remote Similarity	0.6143	NPC472443
Remote Similarity	0.6143	NPC133261
Remote Similarity	0.6143	NPC215795
Remote Similarity	0.6138	NPC473317
Remote Similarity	0.6137	NPC470499
Remote Similarity	0.6136	NPC82331
Remote Similarity	0.6135	NPC470323
Remote Similarity	0.6135	NPC14288
Remote Similarity	0.6134	NPC243850
Remote Similarity	0.6133	NPC472110
Remote Similarity	0.6133	NPC472109
Remote Similarity	0.6132	NPC74969
Remote Similarity	0.613	NPC99666
Remote Similarity	0.6126	NPC223223
Remote Similarity	0.6122	NPC193267
Remote Similarity	0.6122	NPC213530
Remote Similarity	0.6121	NPC179701
Remote Similarity	0.6121	NPC141353
Remote Similarity	0.6118	NPC82472
Remote Similarity	0.6113	NPC74619
Remote Similarity	0.6111	NPC321592
Remote Similarity	0.6111	NPC279189
Remote Similarity	0.6111	NPC54803
Remote Similarity	0.6109	NPC17487
Remote Similarity	0.6109	NPC472123
Remote Similarity	0.6109	NPC34508
Remote Similarity	0.6109	NPC201831
Remote Similarity	0.6107	NPC304926
Remote Similarity	0.6107	NPC476041
Remote Similarity	0.6106	NPC42483
Remote Similarity	0.6101	NPC280864
Remote Similarity	0.6101	NPC2165
Remote Similarity	0.61	NPC246518
Remote Similarity	0.6099	NPC326575
Remote Similarity	0.6099	NPC68354
Remote Similarity	0.6096	NPC46580
Remote Similarity	0.6094	NPC77555
Remote Similarity	0.6094	NPC262898
Remote Similarity	0.6094	NPC474188
Remote Similarity	0.6093	NPC469762
Remote Similarity	0.6092	NPC475288
Remote Similarity	0.6091	NPC97343
Remote Similarity	0.6091	NPC250835
Remote Similarity	0.6085	NPC477108
Remote Similarity	0.6085	NPC121772
Remote Similarity	0.6085	NPC477109
Remote Similarity	0.6085	NPC477107
Remote Similarity	0.6081	NPC275305
Remote Similarity	0.6081	NPC37423
Remote Similarity	0.608	NPC476492
Remote Similarity	0.608	NPC110151

Drug Structure

NPD2349 OpenBabel08211702172D 30 32 0 0 0 0 0 0 0 0999 V2000 2.3794 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 1.4781 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 2.3902 4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 2.4781 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 0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 1.4781 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 -3.6720 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 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 -1.0739 1.4781 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 -0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 0.9781 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 3.9781 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 0.9781 0.0000 F 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 -1.9400 2.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 4.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 4.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 3.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1222 2.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 5.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 27 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 21 2 0 0 0 0 8 24 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 17 23 2 3 0 0 0 17 26 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002412; DNCL003656
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10288191
ChEBI
CAS Number

Drug Properties

Molecular Weight	440.03
ALogP	0.8705
MLogP	2.23
XLogP	3.771
HDA	5
HBD	3
Rotatable Bonds	12
TPSA	91.9
RO5 Violation	0