NPASS drugs

Drug Information

Drug ID:	NPD5845
Drug Name:	Pelitinib
Molecular Formula:	C24H23ClFN5O2
Canonical SMILES:	CCOc1cc2[nH]cc(c(=Nc3ccc(c(c3)Cl)F)c2cc1N=C(/C=C/CN(C)C)O)C#N
Standard InCHI:	InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
Standard InCHIKey:	WVUNYSQLFKLYNI-AATRIKPKSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5845

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	355
0.1-0.2	2829
0.2-0.3	10026
0.3-0.4	4800
0.4-0.5	10131
0.5-0.6	2501
0.6-0.7	247
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	0.7136	NPC473432
Remote Similarity	0.6763	NPC56271
Remote Similarity	0.6743	NPC473422
Remote Similarity	0.6726	NPC162530
Remote Similarity	0.6683	NPC84478
Remote Similarity	0.6682	NPC214368
Remote Similarity	0.6651	NPC291535
Remote Similarity	0.6651	NPC475112
Remote Similarity	0.6651	NPC475085
Remote Similarity	0.6636	NPC476106
Remote Similarity	0.662	NPC72211
Remote Similarity	0.6606	NPC111492
Remote Similarity	0.6606	NPC470586
Remote Similarity	0.6593	NPC170114
Remote Similarity	0.6592	NPC11464
Remote Similarity	0.6591	NPC285558
Remote Similarity	0.6578	NPC471080
Remote Similarity	0.6578	NPC469592
Remote Similarity	0.6577	NPC475910
Remote Similarity	0.656	NPC329747
Remote Similarity	0.655	NPC231862
Remote Similarity	0.6549	NPC470549
Remote Similarity	0.6535	NPC173080
Remote Similarity	0.6533	NPC48353
Remote Similarity	0.6528	NPC70259
Remote Similarity	0.6528	NPC13880
Remote Similarity	0.6524	NPC473185
Remote Similarity	0.6516	NPC470930
Remote Similarity	0.6511	NPC475253
Remote Similarity	0.6509	NPC232872
Remote Similarity	0.6502	NPC314861
Remote Similarity	0.6498	NPC243834
Remote Similarity	0.6498	NPC70956
Remote Similarity	0.6482	NPC315257
Remote Similarity	0.6481	NPC205934
Remote Similarity	0.6481	NPC43787
Remote Similarity	0.6473	NPC209769
Remote Similarity	0.6471	NPC162484
Remote Similarity	0.6471	NPC473460
Remote Similarity	0.6463	NPC469594
Remote Similarity	0.6442	NPC283152
Remote Similarity	0.6436	NPC57105
Remote Similarity	0.6435	NPC473179
Remote Similarity	0.6425	NPC52801
Remote Similarity	0.6422	NPC314948
Remote Similarity	0.6415	NPC313886
Remote Similarity	0.6409	NPC315957
Remote Similarity	0.6406	NPC212850
Remote Similarity	0.6406	NPC83289
Remote Similarity	0.6406	NPC189724
Remote Similarity	0.6406	NPC314113
Remote Similarity	0.6402	NPC110741
Remote Similarity	0.64	NPC10875
Remote Similarity	0.64	NPC469589
Remote Similarity	0.64	NPC10730
Remote Similarity	0.64	NPC201697
Remote Similarity	0.6391	NPC303658
Remote Similarity	0.6384	NPC193777
Remote Similarity	0.6378	NPC245974
Remote Similarity	0.6373	NPC299582
Remote Similarity	0.6368	NPC62069
Remote Similarity	0.6364	NPC17565
Remote Similarity	0.6359	NPC247298
Remote Similarity	0.6351	NPC295898
Remote Similarity	0.6351	NPC118776
Remote Similarity	0.6348	NPC473513
Remote Similarity	0.6347	NPC478049
Remote Similarity	0.6344	NPC471532
Remote Similarity	0.6336	NPC132642
Remote Similarity	0.6333	NPC72980
Remote Similarity	0.6323	NPC475774
Remote Similarity	0.6322	NPC41501
Remote Similarity	0.6316	NPC288943
Remote Similarity	0.6316	NPC168153
Remote Similarity	0.6309	NPC477532
Remote Similarity	0.6308	NPC314573
Remote Similarity	0.6307	NPC473183
Remote Similarity	0.6303	NPC300114
Remote Similarity	0.6303	NPC70092
Remote Similarity	0.6298	NPC73280
Remote Similarity	0.6296	NPC474059
Remote Similarity	0.6293	NPC193267
Remote Similarity	0.6293	NPC213530
Remote Similarity	0.6292	NPC473184
Remote Similarity	0.629	NPC128823
Remote Similarity	0.6287	NPC252251
Remote Similarity	0.6283	NPC18348
Remote Similarity	0.6276	NPC473874
Remote Similarity	0.6267	NPC22476
Remote Similarity	0.6266	NPC477533
Remote Similarity	0.6262	NPC42591
Remote Similarity	0.6262	NPC127362
Remote Similarity	0.6255	NPC65277
Remote Similarity	0.625	NPC219383
Remote Similarity	0.625	NPC473182
Remote Similarity	0.6245	NPC316981
Remote Similarity	0.6245	NPC94157
Remote Similarity	0.6244	NPC176127
Remote Similarity	0.6234	NPC477531
Remote Similarity	0.6234	NPC471531
Remote Similarity	0.6233	NPC476044
Remote Similarity	0.6233	NPC232727
Remote Similarity	0.6233	NPC267423
Remote Similarity	0.6228	NPC199667
Remote Similarity	0.6228	NPC167860
Remote Similarity	0.6228	NPC123976
Remote Similarity	0.6214	NPC204179
Remote Similarity	0.6211	NPC470931
Remote Similarity	0.621	NPC307963
Remote Similarity	0.6207	NPC26850
Remote Similarity	0.6205	NPC199277
Remote Similarity	0.6205	NPC135887
Remote Similarity	0.6204	NPC66083
Remote Similarity	0.6204	NPC469830
Remote Similarity	0.6193	NPC475411
Remote Similarity	0.6192	NPC209174
Remote Similarity	0.6184	NPC473181
Remote Similarity	0.6183	NPC323198
Remote Similarity	0.6182	NPC131017
Remote Similarity	0.6182	NPC230313
Remote Similarity	0.618	NPC473041
Remote Similarity	0.6178	NPC223427
Remote Similarity	0.6178	NPC184437
Remote Similarity	0.6174	NPC264176
Remote Similarity	0.6173	NPC472061
Remote Similarity	0.6171	NPC100863
Remote Similarity	0.6154	NPC251090
Remote Similarity	0.6151	NPC194740
Remote Similarity	0.615	NPC87714
Remote Similarity	0.6147	NPC478074
Remote Similarity	0.6147	NPC266931
Remote Similarity	0.6139	NPC26872
Remote Similarity	0.6137	NPC305984
Remote Similarity	0.6135	NPC70172
Remote Similarity	0.6133	NPC311357
Remote Similarity	0.6133	NPC66815
Remote Similarity	0.6129	NPC46580
Remote Similarity	0.6128	NPC128115
Remote Similarity	0.6126	NPC471953
Remote Similarity	0.6124	NPC477888
Remote Similarity	0.6123	NPC477161
Remote Similarity	0.6121	NPC189661
Remote Similarity	0.6119	NPC1820
Remote Similarity	0.6119	NPC92111
Remote Similarity	0.6119	NPC203628
Remote Similarity	0.6119	NPC28510
Remote Similarity	0.6117	NPC177404
Remote Similarity	0.6116	NPC121772
Remote Similarity	0.6116	NPC127178
Remote Similarity	0.6114	NPC174758
Remote Similarity	0.6114	NPC471561
Remote Similarity	0.6109	NPC243626
Remote Similarity	0.6104	NPC203168
Remote Similarity	0.6102	NPC198503
Remote Similarity	0.6101	NPC477186
Remote Similarity	0.6101	NPC242928
Remote Similarity	0.6095	NPC471604
Remote Similarity	0.6094	NPC152768
Remote Similarity	0.6094	NPC148183
Remote Similarity	0.6094	NPC288349
Remote Similarity	0.6092	NPC21638
Remote Similarity	0.6089	NPC208522
Remote Similarity	0.6089	NPC47672
Remote Similarity	0.6087	NPC263835
Remote Similarity	0.6087	NPC118511
Remote Similarity	0.6087	NPC219664
Remote Similarity	0.6083	NPC276674
Remote Similarity	0.6083	NPC33902
Remote Similarity	0.6081	NPC472193
Remote Similarity	0.6078	NPC233926
Remote Similarity	0.6076	NPC280272
Remote Similarity	0.6074	NPC469554
Remote Similarity	0.6074	NPC49547
Remote Similarity	0.6073	NPC313466
Remote Similarity	0.6073	NPC476687
Remote Similarity	0.6073	NPC76748
Remote Similarity	0.6073	NPC476689
Remote Similarity	0.6073	NPC476685
Remote Similarity	0.6071	NPC18487
Remote Similarity	0.6068	NPC306366
Remote Similarity	0.6067	NPC202503
Remote Similarity	0.6067	NPC227908
Remote Similarity	0.6065	NPC469829
Remote Similarity	0.6059	NPC274268
Remote Similarity	0.6058	NPC254700
Remote Similarity	0.6056	NPC285941
Remote Similarity	0.6056	NPC315631
Remote Similarity	0.6056	NPC127082
Remote Similarity	0.6056	NPC96890
Remote Similarity	0.6054	NPC161804
Remote Similarity	0.6053	NPC472111
Remote Similarity	0.6052	NPC66191
Remote Similarity	0.6052	NPC314817
Remote Similarity	0.6052	NPC316297
Remote Similarity	0.6049	NPC469428
Remote Similarity	0.6044	NPC329793
Remote Similarity	0.6044	NPC25897
Remote Similarity	0.6044	NPC11017
Remote Similarity	0.6043	NPC328267
Remote Similarity	0.6043	NPC475133

Drug Structure

NPD5845 OpenBabel08211708292D 35 37 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 -2.5981 -0.5000 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 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 -4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 19 1 0 0 0 0 9 31 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 17 2 0 0 0 0 11 21 1 0 0 0 0 12 20 2 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 27 3 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 24 1 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 33 1 0 0 0 0 23 30 2 3 0 0 0 23 32 1 0 0 0 0 24 29 2 3 0 0 0 28 34 1 0 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011940
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6445562
ChEBI
CAS Number

Drug Properties

Molecular Weight	467.15
ALogP	1.1914
MLogP	3.11
XLogP	4.185
HDA	6
HBD	2
Rotatable Bonds	13
TPSA	93.24
RO5 Violation	0