Drug Information

Drug ID:  NPD3810
Drug Name:  
Molecular Formula:  C20H18FN5O2
Canonical SMILES:  COc1cccc(n1)c1cc(F)ccc1[C@@H]1N=C(O)c2c(C1)nc(=N)[nH]c2C
Standard InCHI:  InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1
Standard InCHIKey:  WSMQUUGTQYPVPD-OAHLLOKOSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3810

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.


  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 0.7778 NPC177404
Intermediate Similarity 0.7672 NPC176127
Intermediate Similarity 0.7647 NPC283152
Intermediate Similarity 0.764 NPC26872
Intermediate Similarity 0.7632 NPC84478
Intermediate Similarity 0.7611 NPC26850
Intermediate Similarity 0.7594 NPC288943
Intermediate Similarity 0.7537 NPC475910
Intermediate Similarity 0.7512 NPC223427
Intermediate Similarity 0.7475 NPC285558
Intermediate Similarity 0.745 NPC329793
Intermediate Similarity 0.745 NPC329747
Intermediate Similarity 0.7449 NPC280964
Intermediate Similarity 0.7449 NPC114335
Intermediate Similarity 0.7449 NPC141915
Intermediate Similarity 0.744 NPC469592
Intermediate Similarity 0.744 NPC471080
Intermediate Similarity 0.7423 NPC66083
Intermediate Similarity 0.7421 NPC232340
Intermediate Similarity 0.7406 NPC280272
Intermediate Similarity 0.7394 NPC259545
Intermediate Similarity 0.7391 NPC47298
Intermediate Similarity 0.7391 NPC315214
Intermediate Similarity 0.7387 NPC70956
Intermediate Similarity 0.7387 NPC243834
Intermediate Similarity 0.7366 NPC476465
Intermediate Similarity 0.7358 NPC62069
Intermediate Similarity 0.7354 NPC312872
Intermediate Similarity 0.7353 NPC472111
Intermediate Similarity 0.7351 NPC159319
Intermediate Similarity 0.7351 NPC32028
Intermediate Similarity 0.733 NPC60553
Intermediate Similarity 0.733 NPC72980
Intermediate Similarity 0.7323 NPC307963
Intermediate Similarity 0.7304 NPC118832
Intermediate Similarity 0.7304 NPC165349
Intermediate Similarity 0.7304 NPC47059
Intermediate Similarity 0.7304 NPC329708
Intermediate Similarity 0.7304 NPC264166
Intermediate Similarity 0.7304 NPC274291
Intermediate Similarity 0.7299 NPC469594
Intermediate Similarity 0.7292 NPC222592
Intermediate Similarity 0.7292 NPC168486
Intermediate Similarity 0.7291 NPC291535
Intermediate Similarity 0.7291 NPC475085
Intermediate Similarity 0.7291 NPC475112
Intermediate Similarity 0.7287 NPC126481
Intermediate Similarity 0.7277 NPC249040
Intermediate Similarity 0.7273 NPC133140
Intermediate Similarity 0.7273 NPC478074
Intermediate Similarity 0.7273 NPC195268
Intermediate Similarity 0.7268 NPC141353
Intermediate Similarity 0.725 NPC251090
Intermediate Similarity 0.725 NPC242209
Intermediate Similarity 0.7246 NPC469589
Intermediate Similarity 0.7233 NPC193777
Intermediate Similarity 0.7231 NPC42591
Intermediate Similarity 0.7228 NPC476582
Intermediate Similarity 0.7228 NPC476578
Intermediate Similarity 0.7228 NPC4071
Intermediate Similarity 0.7225 NPC112206
Intermediate Similarity 0.7225 NPC202605
Intermediate Similarity 0.7212 NPC471304
Intermediate Similarity 0.7194 NPC61350
Intermediate Similarity 0.7184 NPC476106
Intermediate Similarity 0.7183 NPC193267
Intermediate Similarity 0.7183 NPC213530
Intermediate Similarity 0.7178 NPC72211
Intermediate Similarity 0.7177 NPC208284
Intermediate Similarity 0.7172 NPC76748
Intermediate Similarity 0.7166 NPC118511
Intermediate Similarity 0.7143 NPC48353
Intermediate Similarity 0.7143 NPC32200
Intermediate Similarity 0.7143 NPC128823
Intermediate Similarity 0.7136 NPC476581
Intermediate Similarity 0.7136 NPC469390
Intermediate Similarity 0.7136 NPC16452
Intermediate Similarity 0.7136 NPC36229
Intermediate Similarity 0.7136 NPC303658
Intermediate Similarity 0.7136 NPC92111
Intermediate Similarity 0.7122 NPC295898
Intermediate Similarity 0.7121 NPC296527
Intermediate Similarity 0.712 NPC471294
Intermediate Similarity 0.711 NPC157931
Intermediate Similarity 0.7108 NPC315957
Intermediate Similarity 0.7108 NPC176538
Intermediate Similarity 0.7097 NPC84508
Intermediate Similarity 0.7087 NPC469440
Intermediate Similarity 0.7081 NPC201697
Intermediate Similarity 0.7081 NPC476116
Intermediate Similarity 0.7081 NPC285469
Intermediate Similarity 0.7079 NPC70259
Intermediate Similarity 0.7078 NPC471762
Intermediate Similarity 0.7073 NPC232727
Intermediate Similarity 0.707 NPC132642
Intermediate Similarity 0.707 NPC128115
Intermediate Similarity 0.7059 NPC287437
Intermediate Similarity 0.7053 NPC164374
Intermediate Similarity 0.7053 NPC137929
Intermediate Similarity 0.7048 NPC123976
Intermediate Similarity 0.7048 NPC199667
Intermediate Similarity 0.7048 NPC167860
Intermediate Similarity 0.7047 NPC134586
Intermediate Similarity 0.7044 NPC224928
Intermediate Similarity 0.7042 NPC148183
Intermediate Similarity 0.7042 NPC152768
Intermediate Similarity 0.704 NPC295228
Intermediate Similarity 0.7039 NPC199277
Intermediate Similarity 0.7039 NPC135887
Intermediate Similarity 0.7037 NPC477532
Intermediate Similarity 0.7035 NPC242928
Intermediate Similarity 0.7033 NPC470931
Intermediate Similarity 0.7031 NPC34508
Intermediate Similarity 0.703 NPC205934
Intermediate Similarity 0.703 NPC43787
Intermediate Similarity 0.7028 NPC266931
Intermediate Similarity 0.702 NPC194040
Intermediate Similarity 0.702 NPC204385
Intermediate Similarity 0.701 NPC211997
Intermediate Similarity 0.7009 NPC305984
Intermediate Similarity 0.7005 NPC162484
Intermediate Similarity 0.7 NPC473181
Intermediate Similarity 0.7 NPC66777
Remote Similarity 0.6995 NPC13880
Remote Similarity 0.6995 NPC37548
Remote Similarity 0.6991 NPC472099
Remote Similarity 0.699 NPC31930
Remote Similarity 0.699 NPC267423
Remote Similarity 0.699 NPC206201
Remote Similarity 0.6986 NPC313189
Remote Similarity 0.6984 NPC476118
Remote Similarity 0.6981 NPC264176
Remote Similarity 0.6981 NPC94157
Remote Similarity 0.6981 NPC473180
Remote Similarity 0.698 NPC79293
Remote Similarity 0.698 NPC279401
Remote Similarity 0.6979 NPC476686
Remote Similarity 0.6979 NPC105758
Remote Similarity 0.6979 NPC476688
Remote Similarity 0.6978 NPC161292
Remote Similarity 0.6977 NPC473041
Remote Similarity 0.6977 NPC96321
Remote Similarity 0.6976 NPC18487
Remote Similarity 0.6963 NPC278874
Remote Similarity 0.6963 NPC44161
Remote Similarity 0.6963 NPC317430
Remote Similarity 0.6959 NPC310118
Remote Similarity 0.6954 NPC133306
Remote Similarity 0.695 NPC246700
Remote Similarity 0.695 NPC128751
Remote Similarity 0.6948 NPC162530
Remote Similarity 0.6946 NPC131017
Remote Similarity 0.6944 NPC473179
Remote Similarity 0.6943 NPC474409
Remote Similarity 0.6943 NPC208060
Remote Similarity 0.6942 NPC477019
Remote Similarity 0.6942 NPC234197
Remote Similarity 0.6942 NPC19872
Remote Similarity 0.6941 NPC21638
Remote Similarity 0.6938 NPC323345
Remote Similarity 0.6938 NPC474145
Remote Similarity 0.6938 NPC475841
Remote Similarity 0.6938 NPC470164
Remote Similarity 0.6937 NPC477531
Remote Similarity 0.6935 NPC470507
Remote Similarity 0.6931 NPC224632
Remote Similarity 0.6931 NPC16667
Remote Similarity 0.6927 NPC306376
Remote Similarity 0.6927 NPC280548
Remote Similarity 0.6923 NPC475774
Remote Similarity 0.6923 NPC252251
Remote Similarity 0.6923 NPC245816
Remote Similarity 0.6923 NPC476138
Remote Similarity 0.6915 NPC106833
Remote Similarity 0.6915 NPC469497
Remote Similarity 0.6904 NPC144114
Remote Similarity 0.6904 NPC474798
Remote Similarity 0.6904 NPC477891
Remote Similarity 0.6904 NPC161887
Remote Similarity 0.6901 NPC296482
Remote Similarity 0.6901 NPC53069
Remote Similarity 0.6901 NPC202768
Remote Similarity 0.6901 NPC316981
Remote Similarity 0.6901 NPC471603
Remote Similarity 0.6898 NPC173080
Remote Similarity 0.6897 NPC45850
Remote Similarity 0.6892 NPC209174
Remote Similarity 0.6891 NPC158129
Remote Similarity 0.689 NPC475070
Remote Similarity 0.6888 NPC270009
Remote Similarity 0.6888 NPC88363
Remote Similarity 0.6888 NPC472443
Remote Similarity 0.6887 NPC11464
Remote Similarity 0.6887 NPC290689
Remote Similarity 0.6887 NPC470020
Remote Similarity 0.6884 NPC94943
Remote Similarity 0.6884 NPC314002
Remote Similarity 0.6881 NPC473317
Remote Similarity 0.6878 NPC257851
Remote Similarity 0.6878 NPC470126

Drug Structure

External Identifiers

TTD   DIB014290
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   46216556
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  379.14
ALogP  -0.2265
MLogP  2.78
XLogP  3.359
HDA  6
HBD  3
Rotatable Bonds  7
TPSA  102.95
RO5 Violation  0