Drug Information

Drug ID:  NPD1717
Drug Name:  
Molecular Formula:  C15H20ClN3O2
Canonical SMILES:  COc1cc(N)c(cc1C(=NC1CN2CCC1CC2)O)Cl
Standard InCHI:  InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)
Standard InCHIKey:  FEROPKNOYKURCJ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1717

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 0.7047 NPC28510
Remote Similarity 0.6979 NPC232872
Remote Similarity 0.6774 NPC208280
Remote Similarity 0.6722 NPC219383
Remote Similarity 0.6618 NPC475910
Remote Similarity 0.6543 NPC238430
Remote Similarity 0.654 NPC471080
Remote Similarity 0.654 NPC469592
Remote Similarity 0.6526 NPC310894
Remote Similarity 0.651 NPC168153
Remote Similarity 0.6482 NPC174629
Remote Similarity 0.6432 NPC217294
Remote Similarity 0.6429 NPC469589
Remote Similarity 0.6429 NPC168250
Remote Similarity 0.6425 NPC473432
Remote Similarity 0.6419 NPC469594
Remote Similarity 0.6418 NPC204970
Remote Similarity 0.6402 NPC152768
Remote Similarity 0.6402 NPC148183
Remote Similarity 0.6392 NPC127082
Remote Similarity 0.6386 NPC203972
Remote Similarity 0.6364 NPC472111
Remote Similarity 0.6364 NPC473007
Remote Similarity 0.6359 NPC329747
Remote Similarity 0.635 NPC295287
Remote Similarity 0.6345 NPC98197
Remote Similarity 0.6327 NPC70092
Remote Similarity 0.6321 NPC225381
Remote Similarity 0.6318 NPC474059
Remote Similarity 0.6313 NPC62069
Remote Similarity 0.6308 NPC9475
Remote Similarity 0.6308 NPC283152
Remote Similarity 0.6296 NPC72291
Remote Similarity 0.6296 NPC177404
Remote Similarity 0.6293 NPC243834
Remote Similarity 0.6293 NPC70956
Remote Similarity 0.6284 NPC274268
Remote Similarity 0.6277 NPC29647
Remote Similarity 0.6269 NPC477186
Remote Similarity 0.6268 NPC473460
Remote Similarity 0.6256 NPC288943
Remote Similarity 0.6244 NPC283999
Remote Similarity 0.6243 NPC79328
Remote Similarity 0.6238 NPC473422
Remote Similarity 0.6238 NPC473008
Remote Similarity 0.6237 NPC66573
Remote Similarity 0.6233 NPC478074
Remote Similarity 0.6214 NPC272706
Remote Similarity 0.6211 NPC289776
Remote Similarity 0.6211 NPC133470
Remote Similarity 0.6211 NPC191863
Remote Similarity 0.6202 NPC329793
Remote Similarity 0.6202 NPC315957
Remote Similarity 0.62 NPC474498
Remote Similarity 0.6198 NPC19555
Remote Similarity 0.619 NPC291359
Remote Similarity 0.6183 NPC184161
Remote Similarity 0.6181 NPC272375
Remote Similarity 0.618 NPC166667
Remote Similarity 0.6173 NPC226914
Remote Similarity 0.617 NPC10730
Remote Similarity 0.617 NPC10875
Remote Similarity 0.617 NPC315257
Remote Similarity 0.6164 NPC108826
Remote Similarity 0.6164 NPC193267
Remote Similarity 0.6164 NPC213530
Remote Similarity 0.615 NPC26872
Remote Similarity 0.615 NPC470931
Remote Similarity 0.6147 NPC305984
Remote Similarity 0.6146 NPC471178
Remote Similarity 0.6146 NPC289786
Remote Similarity 0.6143 NPC475112
Remote Similarity 0.6143 NPC311357
Remote Similarity 0.6143 NPC474077
Remote Similarity 0.6143 NPC291535
Remote Similarity 0.6143 NPC475085
Remote Similarity 0.6139 NPC66083
Remote Similarity 0.6139 NPC469830
Remote Similarity 0.6138 NPC193949
Remote Similarity 0.6138 NPC127674
Remote Similarity 0.6138 NPC184026
Remote Similarity 0.6138 NPC249797
Remote Similarity 0.6138 NPC295691
Remote Similarity 0.6138 NPC276588
Remote Similarity 0.6138 NPC5238
Remote Similarity 0.6138 NPC189266
Remote Similarity 0.6138 NPC278799
Remote Similarity 0.6138 NPC2413
Remote Similarity 0.6138 NPC172765
Remote Similarity 0.6138 NPC207757
Remote Similarity 0.6138 NPC204828
Remote Similarity 0.6138 NPC39701
Remote Similarity 0.6138 NPC54379
Remote Similarity 0.6138 NPC469817
Remote Similarity 0.6138 NPC110416
Remote Similarity 0.6131 NPC43275
Remote Similarity 0.6131 NPC161887
Remote Similarity 0.613 NPC49583
Remote Similarity 0.6129 NPC189661
Remote Similarity 0.6127 NPC469390
Remote Similarity 0.6126 NPC59779
Remote Similarity 0.6126 NPC124542
Remote Similarity 0.6126 NPC216816
Remote Similarity 0.6126 NPC471177
Remote Similarity 0.6124 NPC249040
Remote Similarity 0.6119 NPC42591
Remote Similarity 0.6111 NPC264176
Remote Similarity 0.6109 NPC310118
Remote Similarity 0.6108 NPC476151
Remote Similarity 0.6105 NPC84508
Remote Similarity 0.61 NPC133306
Remote Similarity 0.6099 NPC166655
Remote Similarity 0.6098 NPC141915
Remote Similarity 0.6098 NPC114335
Remote Similarity 0.6098 NPC114039
Remote Similarity 0.6098 NPC206109
Remote Similarity 0.6098 NPC280964
Remote Similarity 0.6095 NPC232600
Remote Similarity 0.6089 NPC276674
Remote Similarity 0.6089 NPC61350
Remote Similarity 0.6089 NPC33902
Remote Similarity 0.6087 NPC9373
Remote Similarity 0.6085 NPC2295
Remote Similarity 0.6085 NPC477564
Remote Similarity 0.6082 NPC121275
Remote Similarity 0.6082 NPC24465
Remote Similarity 0.6082 NPC284183
Remote Similarity 0.6082 NPC4138
Remote Similarity 0.6082 NPC209377
Remote Similarity 0.6081 NPC280272
Remote Similarity 0.608 NPC476685
Remote Similarity 0.608 NPC476687
Remote Similarity 0.608 NPC476689
Remote Similarity 0.6077 NPC189724
Remote Similarity 0.6077 NPC83289
Remote Similarity 0.6077 NPC212850
Remote Similarity 0.6075 NPC317709
Remote Similarity 0.6075 NPC7467
Remote Similarity 0.6075 NPC329329
Remote Similarity 0.6073 NPC306366
Remote Similarity 0.607 NPC84478
Remote Similarity 0.607 NPC230276
Remote Similarity 0.6063 NPC128115
Remote Similarity 0.6062 NPC204179
Remote Similarity 0.6059 NPC21425
Remote Similarity 0.6058 NPC224928
Remote Similarity 0.6058 NPC472191
Remote Similarity 0.6056 NPC476106
Remote Similarity 0.6054 NPC245974
Remote Similarity 0.6053 NPC26850
Remote Similarity 0.6053 NPC469428
Remote Similarity 0.6051 NPC193853
Remote Similarity 0.6051 NPC151030
Remote Similarity 0.6051 NPC264850
Remote Similarity 0.6051 NPC56887
Remote Similarity 0.6051 NPC269383
Remote Similarity 0.6051 NPC223077
Remote Similarity 0.6051 NPC195392
Remote Similarity 0.6051 NPC477888
Remote Similarity 0.6051 NPC257354
Remote Similarity 0.6051 NPC13916
Remote Similarity 0.6043 NPC60538
Remote Similarity 0.6043 NPC207824
Remote Similarity 0.6043 NPC477565
Remote Similarity 0.6043 NPC103379
Remote Similarity 0.6042 NPC221864
Remote Similarity 0.6042 NPC85651
Remote Similarity 0.6039 NPC230313
Remote Similarity 0.6037 NPC202605
Remote Similarity 0.6037 NPC112206
Remote Similarity 0.6033 NPC294249
Remote Similarity 0.6033 NPC247298
Remote Similarity 0.6029 NPC72211
Remote Similarity 0.6029 NPC320088
Remote Similarity 0.6028 NPC193777
Remote Similarity 0.6027 NPC21638
Remote Similarity 0.6022 NPC106295
Remote Similarity 0.6022 NPC476144
Remote Similarity 0.6022 NPC16107
Remote Similarity 0.6022 NPC51957
Remote Similarity 0.6022 NPC210437
Remote Similarity 0.602 NPC40496
Remote Similarity 0.602 NPC119068
Remote Similarity 0.6019 NPC223236
Remote Similarity 0.6019 NPC167860
Remote Similarity 0.6019 NPC472330
Remote Similarity 0.6019 NPC259350
Remote Similarity 0.6019 NPC472329
Remote Similarity 0.6019 NPC123976
Remote Similarity 0.6019 NPC232727
Remote Similarity 0.6019 NPC476651
Remote Similarity 0.6012 NPC325013
Remote Similarity 0.6011 NPC220858
Remote Similarity 0.6011 NPC97221
Remote Similarity 0.6011 NPC184437
Remote Similarity 0.6011 NPC151895
Remote Similarity 0.6011 NPC192768
Remote Similarity 0.6011 NPC88249
Remote Similarity 0.601 NPC119649
Remote Similarity 0.601 NPC303214

Drug Structure

External Identifiers

TTD   DNC003562
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   108182
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  309.12
ALogP  -1.1356
MLogP  2.45
XLogP  1.347
HDA  4
HBD  2
Rotatable Bonds  7
TPSA  71.08
RO5 Violation  0