NPASS drugs

Drug Information

Drug ID:	NPD5413
Drug Name:	Capmatinib
Molecular Formula:	C23H17FN6O
Canonical SMILES:	CN=C(c1ccc(cc1F)c1cnc2n(n1)c(cn2)Cc1ccc2c(c1)cccn2)O
Standard InCHI:	InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31)
Standard InCHIKey:	LIOLIMKSCNQPLV-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5413

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	580
0.1-0.2	4227
0.2-0.3	10792
0.3-0.4	11112
0.4-0.5	2033
0.5-0.6	1499
0.6-0.7	629
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	0.7664	NPC471603
Intermediate Similarity	0.733	NPC472289
Intermediate Similarity	0.7257	NPC132631
Intermediate Similarity	0.7257	NPC103687
Intermediate Similarity	0.7214	NPC317054
Intermediate Similarity	0.7198	NPC254762
Intermediate Similarity	0.7181	NPC2497
Intermediate Similarity	0.7171	NPC48938
Intermediate Similarity	0.7168	NPC130570
Intermediate Similarity	0.7143	NPC324149
Intermediate Similarity	0.7076	NPC39092
Intermediate Similarity	0.7056	NPC265576
Intermediate Similarity	0.7054	NPC476041
Intermediate Similarity	0.7054	NPC304926
Intermediate Similarity	0.7044	NPC471579
Intermediate Similarity	0.7018	NPC475070
Intermediate Similarity	0.701	NPC203754
Intermediate Similarity	0.701	NPC150048
Remote Similarity	0.6996	NPC282247
Remote Similarity	0.698	NPC164664
Remote Similarity	0.6977	NPC474916
Remote Similarity	0.6959	NPC469308
Remote Similarity	0.694	NPC116622
Remote Similarity	0.6933	NPC62995
Remote Similarity	0.6912	NPC208060
Remote Similarity	0.69	NPC470203
Remote Similarity	0.6898	NPC212213
Remote Similarity	0.689	NPC284678
Remote Similarity	0.6875	NPC477891
Remote Similarity	0.6864	NPC470505
Remote Similarity	0.6864	NPC470500
Remote Similarity	0.6862	NPC295452
Remote Similarity	0.6862	NPC171393
Remote Similarity	0.685	NPC470204
Remote Similarity	0.6842	NPC193267
Remote Similarity	0.6842	NPC213530
Remote Similarity	0.6837	NPC195314
Remote Similarity	0.6833	NPC475288
Remote Similarity	0.6821	NPC470111
Remote Similarity	0.6816	NPC225018
Remote Similarity	0.6802	NPC166492
Remote Similarity	0.6802	NPC473362
Remote Similarity	0.6789	NPC476167
Remote Similarity	0.6786	NPC123976
Remote Similarity	0.6786	NPC5145
Remote Similarity	0.6786	NPC167860
Remote Similarity	0.678	NPC476686
Remote Similarity	0.678	NPC105758
Remote Similarity	0.678	NPC476688
Remote Similarity	0.6766	NPC131718
Remote Similarity	0.6765	NPC278874
Remote Similarity	0.6763	NPC280852
Remote Similarity	0.6748	NPC313791
Remote Similarity	0.6743	NPC192315
Remote Similarity	0.6743	NPC239954
Remote Similarity	0.6734	NPC476219
Remote Similarity	0.6714	NPC144114
Remote Similarity	0.6713	NPC198673
Remote Similarity	0.67	NPC478182
Remote Similarity	0.6698	NPC15102
Remote Similarity	0.6697	NPC211813
Remote Similarity	0.6697	NPC57398
Remote Similarity	0.6696	NPC477111
Remote Similarity	0.6683	NPC325903
Remote Similarity	0.6683	NPC215584
Remote Similarity	0.6683	NPC122141
Remote Similarity	0.6683	NPC44773
Remote Similarity	0.6681	NPC242923
Remote Similarity	0.6667	NPC30540
Remote Similarity	0.6667	NPC129721
Remote Similarity	0.6667	NPC168911
Remote Similarity	0.6667	NPC53144
Remote Similarity	0.6667	NPC40070
Remote Similarity	0.6651	NPC59269
Remote Similarity	0.6651	NPC95783
Remote Similarity	0.6651	NPC326575
Remote Similarity	0.665	NPC224632
Remote Similarity	0.665	NPC478185
Remote Similarity	0.6639	NPC477861
Remote Similarity	0.6638	NPC6215
Remote Similarity	0.6634	NPC135141
Remote Similarity	0.6634	NPC49217
Remote Similarity	0.6634	NPC92796
Remote Similarity	0.6622	NPC116555
Remote Similarity	0.6618	NPC102423
Remote Similarity	0.6616	NPC288445
Remote Similarity	0.6615	NPC314102
Remote Similarity	0.6615	NPC251722
Remote Similarity	0.661	NPC156003
Remote Similarity	0.6608	NPC208284
Remote Similarity	0.6607	NPC477113
Remote Similarity	0.6602	NPC63751
Remote Similarity	0.6601	NPC25899
Remote Similarity	0.66	NPC25008
Remote Similarity	0.66	NPC469760
Remote Similarity	0.66	NPC469765
Remote Similarity	0.66	NPC259644
Remote Similarity	0.66	NPC469786
Remote Similarity	0.66	NPC73952
Remote Similarity	0.66	NPC469763
Remote Similarity	0.6594	NPC250835
Remote Similarity	0.6592	NPC200836
Remote Similarity	0.6588	NPC24864
Remote Similarity	0.6575	NPC472193
Remote Similarity	0.6574	NPC74619
Remote Similarity	0.6573	NPC472294
Remote Similarity	0.6573	NPC108011
Remote Similarity	0.6571	NPC151939
Remote Similarity	0.6569	NPC180504
Remote Similarity	0.6568	NPC107160
Remote Similarity	0.6567	NPC80597
Remote Similarity	0.6567	NPC70922
Remote Similarity	0.6567	NPC211572
Remote Similarity	0.6567	NPC212376
Remote Similarity	0.6567	NPC75540
Remote Similarity	0.6566	NPC179787
Remote Similarity	0.6566	NPC201380
Remote Similarity	0.6555	NPC476451
Remote Similarity	0.6555	NPC469938
Remote Similarity	0.6555	NPC297034
Remote Similarity	0.6553	NPC98187
Remote Similarity	0.6553	NPC98371
Remote Similarity	0.6553	NPC313884
Remote Similarity	0.6553	NPC56233
Remote Similarity	0.6552	NPC293487
Remote Similarity	0.655	NPC470233
Remote Similarity	0.6547	NPC328596
Remote Similarity	0.6547	NPC328318
Remote Similarity	0.6538	NPC158129
Remote Similarity	0.6537	NPC476118
Remote Similarity	0.6537	NPC194640
Remote Similarity	0.6537	NPC317105
Remote Similarity	0.6537	NPC97367
Remote Similarity	0.6535	NPC54981
Remote Similarity	0.6534	NPC63109
Remote Similarity	0.6533	NPC476124
Remote Similarity	0.6533	NPC321911
Remote Similarity	0.6533	NPC476121
Remote Similarity	0.6524	NPC56618
Remote Similarity	0.6522	NPC201700
Remote Similarity	0.6515	NPC63545
Remote Similarity	0.6514	NPC99666
Remote Similarity	0.6513	NPC69843
Remote Similarity	0.6509	NPC473310
Remote Similarity	0.65	NPC24678
Remote Similarity	0.65	NPC105818
Remote Similarity	0.6496	NPC216221
Remote Similarity	0.6496	NPC471506
Remote Similarity	0.6494	NPC251936
Remote Similarity	0.6491	NPC85273
Remote Similarity	0.6488	NPC59779
Remote Similarity	0.6488	NPC124542
Remote Similarity	0.6488	NPC48192
Remote Similarity	0.6488	NPC471177
Remote Similarity	0.6485	NPC476297
Remote Similarity	0.6485	NPC120070
Remote Similarity	0.6484	NPC329541
Remote Similarity	0.6484	NPC473178
Remote Similarity	0.6482	NPC469811
Remote Similarity	0.6479	NPC307191
Remote Similarity	0.6476	NPC476465
Remote Similarity	0.6473	NPC478183
Remote Similarity	0.6473	NPC49954
Remote Similarity	0.6473	NPC160105
Remote Similarity	0.6473	NPC474561
Remote Similarity	0.6471	NPC267928
Remote Similarity	0.6466	NPC27041
Remote Similarity	0.6462	NPC215795
Remote Similarity	0.6462	NPC176199
Remote Similarity	0.646	NPC317373
Remote Similarity	0.6457	NPC176538
Remote Similarity	0.6456	NPC478184
Remote Similarity	0.6456	NPC214980
Remote Similarity	0.6456	NPC311276
Remote Similarity	0.6453	NPC469785
Remote Similarity	0.6453	NPC77022
Remote Similarity	0.645	NPC282531
Remote Similarity	0.645	NPC237740
Remote Similarity	0.6446	NPC295228
Remote Similarity	0.6445	NPC472122
Remote Similarity	0.6445	NPC24594
Remote Similarity	0.6442	NPC317430
Remote Similarity	0.6441	NPC229893
Remote Similarity	0.6439	NPC255229
Remote Similarity	0.6439	NPC81229
Remote Similarity	0.6435	NPC171171
Remote Similarity	0.6435	NPC62749
Remote Similarity	0.6432	NPC300688
Remote Similarity	0.6429	NPC471294
Remote Similarity	0.6429	NPC232727
Remote Similarity	0.6429	NPC472123
Remote Similarity	0.6429	NPC34508
Remote Similarity	0.6426	NPC470502
Remote Similarity	0.6425	NPC242209
Remote Similarity	0.6425	NPC471178
Remote Similarity	0.6422	NPC231536
Remote Similarity	0.6422	NPC469762
Remote Similarity	0.6422	NPC236711
Remote Similarity	0.6419	NPC204717
Remote Similarity	0.6416	NPC285558

Drug Structure

NPD5413 OpenBabel08211708292D 32 36 0 0 0 0 0 0 0 0999 V2000 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0137 -0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 2.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6828 -0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3738 0.8896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 0.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 15 1 0 0 0 0 4 7 2 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 7 20 1 0 0 0 0 8 26 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 27 1 0 0 0 0 13 21 1 0 0 0 0 13 28 2 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 30 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 21 29 2 0 0 0 0 22 25 2 3 0 0 0 22 31 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 23 30 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003627
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25145656
ChEBI
CAS Number

Drug Properties

Molecular Weight	412.14
ALogP	0.4985
MLogP	3.11
XLogP	4.412
HDA	7
HBD	1
Rotatable Bonds	7
TPSA	88.56
RO5 Violation	0