Drug Information

Drug ID:  NPD3814
Drug Name:  Pki-166
Molecular Formula:  C20H18N4O
Canonical SMILES:  Oc1ccc(cc1)c1[nH]c2c(c1)c(=N[C@@H](c1ccccc1)C)nc[nH]2
Standard InCHI:  InChI=1S/C20H18N4O/c1-13(14-5-3-2-4-6-14)23-19-17-11-18(24-20(17)22-12-21-19)15-7-9-16(25)10-8-15/h2-13,25H,1H3,(H2,21,22,23,24)/t13-/m1/s1
Standard InCHIKey:  XRYJULCDUUATMC-CYBMUJFWSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3814

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 0.8291 NPC471603
Intermediate Similarity 0.8207 NPC72980
Intermediate Similarity 0.8177 NPC242209
Intermediate Similarity 0.8068 NPC130570
Intermediate Similarity 0.8021 NPC99666
Intermediate Similarity 0.7895 NPC94943
Intermediate Similarity 0.7885 NPC473317
Intermediate Similarity 0.7842 NPC190007
Intermediate Similarity 0.7835 NPC324149
Intermediate Similarity 0.7812 NPC46580
Intermediate Similarity 0.7796 NPC474409
Intermediate Similarity 0.7789 NPC212535
Intermediate Similarity 0.7783 NPC476116
Intermediate Similarity 0.7773 NPC125597
Intermediate Similarity 0.7766 NPC96890
Intermediate Similarity 0.7761 NPC475070
Intermediate Similarity 0.776 NPC171171
Intermediate Similarity 0.7749 NPC204717
Intermediate Similarity 0.7737 NPC144114
Intermediate Similarity 0.7725 NPC88363
Intermediate Similarity 0.7708 NPC314002
Intermediate Similarity 0.7696 NPC220765
Intermediate Similarity 0.7677 NPC77555
Intermediate Similarity 0.7653 NPC2497
Intermediate Similarity 0.7644 NPC183407
Intermediate Similarity 0.7638 NPC306376
Intermediate Similarity 0.7594 NPC220851
Intermediate Similarity 0.759 NPC128751
Intermediate Similarity 0.759 NPC246700
Intermediate Similarity 0.7585 NPC128084
Intermediate Similarity 0.7582 NPC141353
Intermediate Similarity 0.7579 NPC184964
Intermediate Similarity 0.7565 NPC84478
Intermediate Similarity 0.7562 NPC249040
Intermediate Similarity 0.7551 NPC106833
Intermediate Similarity 0.7551 NPC469497
Intermediate Similarity 0.7523 NPC295452
Intermediate Similarity 0.7523 NPC171393
Intermediate Similarity 0.7513 NPC208060
Intermediate Similarity 0.75 NPC70956
Intermediate Similarity 0.75 NPC153042
Intermediate Similarity 0.75 NPC285558
Intermediate Similarity 0.75 NPC243834
Intermediate Similarity 0.7488 NPC291535
Intermediate Similarity 0.7488 NPC475112
Intermediate Similarity 0.7488 NPC475085
Intermediate Similarity 0.7475 NPC329747
Intermediate Similarity 0.7461 NPC477891
Intermediate Similarity 0.7451 NPC223427
Intermediate Similarity 0.7447 NPC63751
Intermediate Similarity 0.7444 NPC39092
Intermediate Similarity 0.744 NPC80596
Intermediate Similarity 0.7436 NPC15102
Intermediate Similarity 0.7423 NPC176127
Intermediate Similarity 0.7411 NPC472289
Intermediate Similarity 0.74 NPC276517
Intermediate Similarity 0.7393 NPC330009
Intermediate Similarity 0.7391 NPC285469
Intermediate Similarity 0.7391 NPC476465
Intermediate Similarity 0.7391 NPC475910
Intermediate Similarity 0.7381 NPC266931
Intermediate Similarity 0.7381 NPC477610
Intermediate Similarity 0.7368 NPC476686
Intermediate Similarity 0.7368 NPC105758
Intermediate Similarity 0.7368 NPC476688
Intermediate Similarity 0.7358 NPC476041
Intermediate Similarity 0.7358 NPC304926
Intermediate Similarity 0.7354 NPC278874
Intermediate Similarity 0.733 NPC470500
Intermediate Similarity 0.733 NPC259545
Intermediate Similarity 0.7327 NPC156704
Intermediate Similarity 0.7321 NPC5145
Intermediate Similarity 0.7313 NPC326634
Intermediate Similarity 0.7311 NPC74969
Intermediate Similarity 0.7306 NPC59269
Intermediate Similarity 0.7302 NPC49954
Intermediate Similarity 0.7302 NPC474561
Intermediate Similarity 0.73 NPC477166
Intermediate Similarity 0.73 NPC304187
Intermediate Similarity 0.7284 NPC63109
Intermediate Similarity 0.7282 NPC476098
Intermediate Similarity 0.7277 NPC70259
Intermediate Similarity 0.7273 NPC131718
Intermediate Similarity 0.7269 NPC280272
Intermediate Similarity 0.7268 NPC232340
Intermediate Similarity 0.7264 NPC307963
Intermediate Similarity 0.7264 NPC106937
Intermediate Similarity 0.7255 NPC476167
Intermediate Similarity 0.7248 NPC319232
Intermediate Similarity 0.7248 NPC24370
Intermediate Similarity 0.7241 NPC74153
Intermediate Similarity 0.724 NPC34508
Intermediate Similarity 0.724 NPC471294
Intermediate Similarity 0.7238 NPC11464
Intermediate Similarity 0.7234 NPC282231
Intermediate Similarity 0.7234 NPC16667
Intermediate Similarity 0.723 NPC469928
Intermediate Similarity 0.7229 NPC314882
Intermediate Similarity 0.7228 NPC43787
Intermediate Similarity 0.7228 NPC205934
Intermediate Similarity 0.7225 NPC164664
Intermediate Similarity 0.722 NPC315491
Intermediate Similarity 0.722 NPC45459
Intermediate Similarity 0.722 NPC329793
Intermediate Similarity 0.7217 NPC469592
Intermediate Similarity 0.7217 NPC471080
Intermediate Similarity 0.7215 NPC187145
Intermediate Similarity 0.7214 NPC477167
Intermediate Similarity 0.7214 NPC473342
Intermediate Similarity 0.7213 NPC37548
Intermediate Similarity 0.7212 NPC476106
Intermediate Similarity 0.7209 NPC213530
Intermediate Similarity 0.7209 NPC48317
Intermediate Similarity 0.7209 NPC193267
Intermediate Similarity 0.7206 NPC192315
Intermediate Similarity 0.7206 NPC72211
Intermediate Similarity 0.7202 NPC329688
Intermediate Similarity 0.7202 NPC189812
Intermediate Similarity 0.72 NPC76748
Intermediate Similarity 0.7192 NPC251090
Intermediate Similarity 0.7189 NPC162748
Intermediate Similarity 0.7182 NPC471762
Intermediate Similarity 0.7181 NPC279918
Intermediate Similarity 0.7179 NPC472443
Intermediate Similarity 0.7177 NPC193777
Intermediate Similarity 0.7173 NPC317430
Intermediate Similarity 0.717 NPC294620
Intermediate Similarity 0.717 NPC48353
Intermediate Similarity 0.7169 NPC132631
Intermediate Similarity 0.7169 NPC103687
Intermediate Similarity 0.7164 NPC92111
Intermediate Similarity 0.7163 NPC264285
Intermediate Similarity 0.7151 NPC207726
Intermediate Similarity 0.715 NPC135887
Intermediate Similarity 0.715 NPC32771
Intermediate Similarity 0.715 NPC296527
Intermediate Similarity 0.715 NPC199277
Intermediate Similarity 0.7149 NPC326363
Intermediate Similarity 0.7143 NPC224632
Intermediate Similarity 0.7136 NPC470126
Intermediate Similarity 0.7136 NPC282247
Intermediate Similarity 0.7136 NPC213308
Intermediate Similarity 0.7136 NPC323244
Intermediate Similarity 0.7123 NPC242923
Intermediate Similarity 0.712 NPC49217
Intermediate Similarity 0.712 NPC160105
Intermediate Similarity 0.7105 NPC159319
Intermediate Similarity 0.7105 NPC102423
Intermediate Similarity 0.7105 NPC194640
Intermediate Similarity 0.7104 NPC66777
Intermediate Similarity 0.7103 NPC470549
Intermediate Similarity 0.7101 NPC232727
Intermediate Similarity 0.7098 NPC208898
Intermediate Similarity 0.7097 NPC73952
Intermediate Similarity 0.7097 NPC469765
Intermediate Similarity 0.7097 NPC469786
Intermediate Similarity 0.7097 NPC25008
Intermediate Similarity 0.7097 NPC259644
Intermediate Similarity 0.7097 NPC469763
Intermediate Similarity 0.7097 NPC469760
Intermediate Similarity 0.7094 NPC473821
Intermediate Similarity 0.7094 NPC329541
Intermediate Similarity 0.7092 NPC270009
Intermediate Similarity 0.7091 NPC214142
Intermediate Similarity 0.7089 NPC316981
Intermediate Similarity 0.7083 NPC303658
Intermediate Similarity 0.7083 NPC469594
Intermediate Similarity 0.7083 NPC477609
Intermediate Similarity 0.7075 NPC123976
Intermediate Similarity 0.7075 NPC167860
Intermediate Similarity 0.7073 NPC78767
Intermediate Similarity 0.7073 NPC473814
Intermediate Similarity 0.7072 NPC60553
Intermediate Similarity 0.7071 NPC472444
Intermediate Similarity 0.7071 NPC19679
Intermediate Similarity 0.707 NPC170114
Intermediate Similarity 0.707 NPC322064
Intermediate Similarity 0.7068 NPC471178
Intermediate Similarity 0.7062 NPC313791
Intermediate Similarity 0.7059 NPC261251
Intermediate Similarity 0.7059 NPC34580
Intermediate Similarity 0.7059 NPC124920
Intermediate Similarity 0.7059 NPC212376
Intermediate Similarity 0.7059 NPC75540
Intermediate Similarity 0.7059 NPC38736
Intermediate Similarity 0.7059 NPC304307
Intermediate Similarity 0.7059 NPC118559
Intermediate Similarity 0.7059 NPC470507
Intermediate Similarity 0.7059 NPC211572
Intermediate Similarity 0.7059 NPC80597
Intermediate Similarity 0.7059 NPC157931
Intermediate Similarity 0.7059 NPC70922
Intermediate Similarity 0.7056 NPC478074
Intermediate Similarity 0.7054 NPC323752
Intermediate Similarity 0.7053 NPC47298
Intermediate Similarity 0.7053 NPC315214
Intermediate Similarity 0.7053 NPC471177
Intermediate Similarity 0.7053 NPC59779
Intermediate Similarity 0.7053 NPC124542
Intermediate Similarity 0.7051 NPC250178

Drug Structure

External Identifiers

TTD   DNC001131; DNC000803
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6918403; 9918746
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  330.15
ALogP  -2.1489
MLogP  3.11
XLogP  4.904
HDA  4
HBD  3
Rotatable Bonds  5
TPSA  72.77
RO5 Violation  0