NPASS drugs

Drug Information

Drug ID:	NPD2348
Drug Name:	Selumetinib
Molecular Formula:	C17H15BrClFN4O3
Canonical SMILES:	OCCON=C(c1cc2n(C)cnc2c(c1Nc1ccc(cc1Cl)Br)F)O
Standard InCHI:	InChI=1S/C17H15BrClFN4O3/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:	CYOHGALHFOKKQC-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2348

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	548
0.1-0.2	8787
0.2-0.3	14067
0.3-0.4	4099
0.4-0.5	1901
0.5-0.6	1411
0.6-0.7	77
0.7-0.8	0
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
Remote Similarity	0.6707	NPC156003
Remote Similarity	0.6597	NPC470505
Remote Similarity	0.6452	NPC250178
Remote Similarity	0.6449	NPC282247
Remote Similarity	0.6439	NPC56271
Remote Similarity	0.6408	NPC471603
Remote Similarity	0.6352	NPC472289
Remote Similarity	0.6339	NPC107160
Remote Similarity	0.6311	NPC164664
Remote Similarity	0.6304	NPC314394
Remote Similarity	0.6285	NPC130570
Remote Similarity	0.6271	NPC304187
Remote Similarity	0.6271	NPC477166
Remote Similarity	0.6267	NPC288445
Remote Similarity	0.6265	NPC21461
Remote Similarity	0.6265	NPC160666
Remote Similarity	0.626	NPC313884
Remote Similarity	0.626	NPC98371
Remote Similarity	0.6259	NPC77101
Remote Similarity	0.6245	NPC470501
Remote Similarity	0.6245	NPC30540
Remote Similarity	0.624	NPC473761
Remote Similarity	0.6236	NPC39092
Remote Similarity	0.6234	NPC477891
Remote Similarity	0.622	NPC470503
Remote Similarity	0.6207	NPC471609
Remote Similarity	0.6207	NPC48938
Remote Similarity	0.6205	NPC476118
Remote Similarity	0.6203	NPC477167
Remote Similarity	0.6203	NPC473342
Remote Similarity	0.6192	NPC158055
Remote Similarity	0.618	NPC108011
Remote Similarity	0.6179	NPC314957
Remote Similarity	0.6175	NPC477114
Remote Similarity	0.6163	NPC472844
Remote Similarity	0.6163	NPC476124
Remote Similarity	0.6163	NPC476121
Remote Similarity	0.6163	NPC115595
Remote Similarity	0.6157	NPC106771
Remote Similarity	0.6157	NPC205254
Remote Similarity	0.6157	NPC303820
Remote Similarity	0.6157	NPC317054
Remote Similarity	0.6157	NPC23420
Remote Similarity	0.6151	NPC195314
Remote Similarity	0.6145	NPC128084
Remote Similarity	0.6143	NPC300238
Remote Similarity	0.6142	NPC470502
Remote Similarity	0.6132	NPC52909
Remote Similarity	0.6132	NPC475935
Remote Similarity	0.6132	NPC94211
Remote Similarity	0.613	NPC121903
Remote Similarity	0.6129	NPC113369
Remote Similarity	0.6123	NPC278874
Remote Similarity	0.6114	NPC313791
Remote Similarity	0.6114	NPC208060
Remote Similarity	0.6113	NPC295452
Remote Similarity	0.6113	NPC171393
Remote Similarity	0.6102	NPC254762
Remote Similarity	0.6089	NPC224632
Remote Similarity	0.6087	NPC475736
Remote Similarity	0.607	NPC476688
Remote Similarity	0.607	NPC105758
Remote Similarity	0.607	NPC476686
Remote Similarity	0.6064	NPC5145
Remote Similarity	0.6062	NPC102423
Remote Similarity	0.6057	NPC475070
Remote Similarity	0.6056	NPC477610
Remote Similarity	0.6051	NPC1203
Remote Similarity	0.6047	NPC60006
Remote Similarity	0.604	NPC242923
Remote Similarity	0.6031	NPC211416
Remote Similarity	0.6026	NPC144114
Remote Similarity	0.6024	NPC80596
Remote Similarity	0.6023	NPC187145
Remote Similarity	0.6022	NPC63109
Remote Similarity	0.6022	NPC472068
Remote Similarity	0.6007	NPC179896
Remote Similarity	0.5985	NPC103687
Remote Similarity	0.5985	NPC132631
Remote Similarity	0.5984	NPC71238
Remote Similarity	0.5983	NPC95783
Remote Similarity	0.5978	NPC472031
Remote Similarity	0.5978	NPC472067
Remote Similarity	0.5978	NPC472066
Remote Similarity	0.5977	NPC69843
Remote Similarity	0.5973	NPC131718
Remote Similarity	0.5961	NPC477609
Remote Similarity	0.5957	NPC192270
Remote Similarity	0.5957	NPC307191
Remote Similarity	0.5957	NPC233936
Remote Similarity	0.595	NPC133366
Remote Similarity	0.5949	NPC188387
Remote Similarity	0.5949	NPC163421
Remote Similarity	0.5946	NPC474196
Remote Similarity	0.5946	NPC245348
Remote Similarity	0.5931	NPC158129
Remote Similarity	0.5931	NPC472842
Remote Similarity	0.5929	NPC230869
Remote Similarity	0.5928	NPC114209
Remote Similarity	0.5927	NPC470500
Remote Similarity	0.5926	NPC242209
Remote Similarity	0.5924	NPC474707
Remote Similarity	0.5923	NPC214142
Remote Similarity	0.5919	NPC469975
Remote Similarity	0.5914	NPC474195
Remote Similarity	0.5913	NPC317430
Remote Similarity	0.5913	NPC54981
Remote Similarity	0.5909	NPC474177
Remote Similarity	0.5907	NPC284678
Remote Similarity	0.5902	NPC229332
Remote Similarity	0.59	NPC317030
Remote Similarity	0.59	NPC261251
Remote Similarity	0.59	NPC204565
Remote Similarity	0.5895	NPC195507
Remote Similarity	0.5894	NPC470497
Remote Similarity	0.5892	NPC243716
Remote Similarity	0.5889	NPC207020
Remote Similarity	0.5889	NPC294620
Remote Similarity	0.5889	NPC470504
Remote Similarity	0.5882	NPC15102
Remote Similarity	0.5882	NPC477110
Remote Similarity	0.5878	NPC477608
Remote Similarity	0.5878	NPC477607
Remote Similarity	0.5878	NPC100547
Remote Similarity	0.5876	NPC471536
Remote Similarity	0.5875	NPC65215
Remote Similarity	0.5875	NPC308906
Remote Similarity	0.5875	NPC173028
Remote Similarity	0.5871	NPC267078
Remote Similarity	0.5871	NPC935
Remote Similarity	0.587	NPC54537
Remote Similarity	0.5868	NPC324149
Remote Similarity	0.5865	NPC19679
Remote Similarity	0.5862	NPC2497
Remote Similarity	0.5861	NPC222018
Remote Similarity	0.5858	NPC90415
Remote Similarity	0.5856	NPC322135
Remote Similarity	0.5856	NPC223409
Remote Similarity	0.5856	NPC95240
Remote Similarity	0.5849	NPC474357
Remote Similarity	0.5848	NPC472843
Remote Similarity	0.584	NPC118559
Remote Similarity	0.584	NPC304307
Remote Similarity	0.584	NPC34580
Remote Similarity	0.584	NPC124920
Remote Similarity	0.5833	NPC470323
Remote Similarity	0.5833	NPC14288
Remote Similarity	0.583	NPC282531
Remote Similarity	0.583	NPC473317
Remote Similarity	0.583	NPC293472
Remote Similarity	0.583	NPC249040
Remote Similarity	0.5827	NPC223223
Remote Similarity	0.5827	NPC74619
Remote Similarity	0.5821	NPC82472
Remote Similarity	0.582	NPC74969
Remote Similarity	0.5817	NPC243850
Remote Similarity	0.5816	NPC476341
Remote Similarity	0.5816	NPC62510
Remote Similarity	0.5815	NPC201831
Remote Similarity	0.5815	NPC17487
Remote Similarity	0.5814	NPC213530
Remote Similarity	0.5814	NPC193267
Remote Similarity	0.5813	NPC470499
Remote Similarity	0.5812	NPC329688
Remote Similarity	0.5812	NPC189812
Remote Similarity	0.5811	NPC321592
Remote Similarity	0.5811	NPC279189
Remote Similarity	0.5811	NPC54803
Remote Similarity	0.5805	NPC215795
Remote Similarity	0.5805	NPC133261
Remote Similarity	0.5805	NPC270009
Remote Similarity	0.5805	NPC472443
Remote Similarity	0.5805	NPC176199
Remote Similarity	0.5802	NPC99666
Remote Similarity	0.5801	NPC49217
Remote Similarity	0.5798	NPC472109
Remote Similarity	0.5798	NPC476041
Remote Similarity	0.5798	NPC304926
Remote Similarity	0.5798	NPC472110
Remote Similarity	0.5796	NPC179701
Remote Similarity	0.5796	NPC120070
Remote Similarity	0.5794	NPC82331
Remote Similarity	0.5793	NPC477107
Remote Similarity	0.5793	NPC477108
Remote Similarity	0.5793	NPC477109
Remote Similarity	0.5789	NPC323198
Remote Similarity	0.5788	NPC107836
Remote Similarity	0.5787	NPC246518
Remote Similarity	0.5781	NPC250835
Remote Similarity	0.5779	NPC476492
Remote Similarity	0.5779	NPC110151
Remote Similarity	0.5777	NPC475288
Remote Similarity	0.5774	NPC119006
Remote Similarity	0.5772	NPC262898
Remote Similarity	0.5772	NPC77555
Remote Similarity	0.5772	NPC474188
Remote Similarity	0.5771	NPC141353
Remote Similarity	0.5769	NPC472123
Remote Similarity	0.5769	NPC34508
Remote Similarity	0.5768	NPC97902

Drug Structure

NPD2348 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 Cl 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	DCL000473
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10127622
ChEBI
CAS Number

Drug Properties

Molecular Weight	456.00
ALogP	1.1351
MLogP	2.23
XLogP	3.908
HDA	5
HBD	3
Rotatable Bonds	12
TPSA	91.9
RO5 Violation	0