Drug Information

Drug ID:  NPD5984
Drug Name:  Relenopride
Molecular Formula:  C24H30ClFN4O4
Canonical SMILES:  COc1cc(N)c(cc1C(=NCC1CCN(CC1)CC[C@@H](c1ccc(cc1)F)OC(=N)O)O)Cl
Standard InCHI:  InChI=1S/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31)/t21-/m0/s1
Standard InCHIKey:  KGMMSPVVHZGPHL-NRFANRHFSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5984

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 0.7461 NPC232872
Intermediate Similarity 0.7 NPC28510
Remote Similarity 0.6947 NPC238430
Remote Similarity 0.6927 NPC310894
Remote Similarity 0.6911 NPC208280
Remote Similarity 0.6907 NPC168153
Remote Similarity 0.6816 NPC295287
Remote Similarity 0.6804 NPC225381
Remote Similarity 0.6702 NPC72291
Remote Similarity 0.6636 NPC274268
Remote Similarity 0.6633 NPC283999
Remote Similarity 0.6598 NPC19555
Remote Similarity 0.6597 NPC291359
Remote Similarity 0.6596 NPC219383
Remote Similarity 0.6596 NPC184161
Remote Similarity 0.6588 NPC311357
Remote Similarity 0.6579 NPC10875
Remote Similarity 0.6579 NPC315257
Remote Similarity 0.6579 NPC10730
Remote Similarity 0.6566 NPC473432
Remote Similarity 0.6537 NPC474059
Remote Similarity 0.6533 NPC9475
Remote Similarity 0.652 NPC469830
Remote Similarity 0.6512 NPC475910
Remote Similarity 0.6503 NPC189724
Remote Similarity 0.6503 NPC83289
Remote Similarity 0.6503 NPC212850
Remote Similarity 0.6481 NPC168250
Remote Similarity 0.6471 NPC245974
Remote Similarity 0.6453 NPC62069
Remote Similarity 0.6452 NPC247298
Remote Similarity 0.645 NPC283152
Remote Similarity 0.6447 NPC257354
Remote Similarity 0.6447 NPC269383
Remote Similarity 0.6447 NPC151030
Remote Similarity 0.6429 NPC243834
Remote Similarity 0.6429 NPC70956
Remote Similarity 0.6415 NPC329747
Remote Similarity 0.6385 NPC472330
Remote Similarity 0.6385 NPC472329
Remote Similarity 0.6368 NPC228040
Remote Similarity 0.6364 NPC469592
Remote Similarity 0.6364 NPC471080
Remote Similarity 0.6351 NPC472191
Remote Similarity 0.6343 NPC476106
Remote Similarity 0.6341 NPC473007
Remote Similarity 0.634 NPC29647
Remote Similarity 0.6335 NPC189661
Remote Similarity 0.6326 NPC473460
Remote Similarity 0.6323 NPC469594
Remote Similarity 0.6308 NPC79328
Remote Similarity 0.6306 NPC148183
Remote Similarity 0.6306 NPC152768
Remote Similarity 0.6305 NPC263507
Remote Similarity 0.6305 NPC45112
Remote Similarity 0.6305 NPC271958
Remote Similarity 0.6305 NPC134413
Remote Similarity 0.6301 NPC43275
Remote Similarity 0.63 NPC49315
Remote Similarity 0.6298 NPC473008
Remote Similarity 0.6298 NPC174629
Remote Similarity 0.6296 NPC473422
Remote Similarity 0.6295 NPC108826
Remote Similarity 0.6287 NPC127082
Remote Similarity 0.6286 NPC203972
Remote Similarity 0.6281 NPC195392
Remote Similarity 0.6279 NPC475085
Remote Similarity 0.6279 NPC291535
Remote Similarity 0.6279 NPC475112
Remote Similarity 0.6276 NPC177404
Remote Similarity 0.6276 NPC289776
Remote Similarity 0.6276 NPC133470
Remote Similarity 0.6276 NPC191863
Remote Similarity 0.6262 NPC474498
Remote Similarity 0.6256 NPC472331
Remote Similarity 0.6256 NPC274002
Remote Similarity 0.6256 NPC126515
Remote Similarity 0.6256 NPC469589
Remote Similarity 0.625 NPC217294
Remote Similarity 0.6238 NPC114335
Remote Similarity 0.6238 NPC280964
Remote Similarity 0.6238 NPC141915
Remote Similarity 0.6238 NPC204970
Remote Similarity 0.6238 NPC288943
Remote Similarity 0.6236 NPC29477
Remote Similarity 0.6233 NPC232600
Remote Similarity 0.6232 NPC276674
Remote Similarity 0.6232 NPC33902
Remote Similarity 0.6231 NPC209377
Remote Similarity 0.6226 NPC162653
Remote Similarity 0.6225 NPC70092
Remote Similarity 0.622 NPC296742
Remote Similarity 0.622 NPC474904
Remote Similarity 0.6216 NPC478074
Remote Similarity 0.6214 NPC320394
Remote Similarity 0.6212 NPC70172
Remote Similarity 0.621 NPC470931
Remote Similarity 0.6209 NPC471953
Remote Similarity 0.6205 NPC93593
Remote Similarity 0.6205 NPC26850
Remote Similarity 0.6204 NPC52801
Remote Similarity 0.6204 NPC474077
Remote Similarity 0.62 NPC223077
Remote Similarity 0.62 NPC56887
Remote Similarity 0.62 NPC193853
Remote Similarity 0.62 NPC477888
Remote Similarity 0.6195 NPC260118
Remote Similarity 0.6195 NPC128115
Remote Similarity 0.6193 NPC221864
Remote Similarity 0.6193 NPC472111
Remote Similarity 0.619 NPC475411
Remote Similarity 0.618 NPC325013
Remote Similarity 0.6179 NPC29472
Remote Similarity 0.6178 NPC476151
Remote Similarity 0.6175 NPC159101
Remote Similarity 0.6175 NPC313352
Remote Similarity 0.6172 NPC477186
Remote Similarity 0.6172 NPC320088
Remote Similarity 0.6172 NPC224293
Remote Similarity 0.6168 NPC72211
Remote Similarity 0.6167 NPC101372
Remote Similarity 0.6167 NPC329830
Remote Similarity 0.6165 NPC192939
Remote Similarity 0.6165 NPC215747
Remote Similarity 0.6165 NPC469831
Remote Similarity 0.6165 NPC86678
Remote Similarity 0.6165 NPC272375
Remote Similarity 0.6164 NPC193777
Remote Similarity 0.6162 NPC119649
Remote Similarity 0.6162 NPC292143
Remote Similarity 0.6162 NPC139506
Remote Similarity 0.6162 NPC235143
Remote Similarity 0.6162 NPC271388
Remote Similarity 0.6162 NPC205255
Remote Similarity 0.6162 NPC230956
Remote Similarity 0.6161 NPC114039
Remote Similarity 0.6161 NPC206109
Remote Similarity 0.6158 NPC471314
Remote Similarity 0.6158 NPC471315
Remote Similarity 0.6154 NPC477564
Remote Similarity 0.6154 NPC2295
Remote Similarity 0.615 NPC232514
Remote Similarity 0.615 NPC238530
Remote Similarity 0.615 NPC477837
Remote Similarity 0.615 NPC314113
Remote Similarity 0.615 NPC276944
Remote Similarity 0.615 NPC477838
Remote Similarity 0.6146 NPC265383
Remote Similarity 0.6143 NPC112676
Remote Similarity 0.6142 NPC306366
Remote Similarity 0.6142 NPC235628
Remote Similarity 0.6139 NPC66573
Remote Similarity 0.6138 NPC63628
Remote Similarity 0.6138 NPC178466
Remote Similarity 0.6136 NPC329329
Remote Similarity 0.6136 NPC317709
Remote Similarity 0.6135 NPC469829
Remote Similarity 0.6134 NPC26872
Remote Similarity 0.6132 NPC476565
Remote Similarity 0.6132 NPC289786
Remote Similarity 0.6131 NPC254700
Remote Similarity 0.6131 NPC80759
Remote Similarity 0.6131 NPC204179
Remote Similarity 0.6131 NPC79402
Remote Similarity 0.6131 NPC24954
Remote Similarity 0.6127 NPC2314
Remote Similarity 0.6127 NPC285941
Remote Similarity 0.6126 NPC326333
Remote Similarity 0.6124 NPC180253
Remote Similarity 0.6124 NPC219170
Remote Similarity 0.6124 NPC66083
Remote Similarity 0.6124 NPC69213
Remote Similarity 0.6122 NPC469817
Remote Similarity 0.6122 NPC5238
Remote Similarity 0.6122 NPC189266
Remote Similarity 0.6122 NPC278799
Remote Similarity 0.6122 NPC2413
Remote Similarity 0.6122 NPC172765
Remote Similarity 0.6122 NPC127674
Remote Similarity 0.6122 NPC276588
Remote Similarity 0.6122 NPC207757
Remote Similarity 0.6122 NPC204828
Remote Similarity 0.6122 NPC39701
Remote Similarity 0.6122 NPC184026
Remote Similarity 0.6122 NPC193949
Remote Similarity 0.6122 NPC110416
Remote Similarity 0.6122 NPC54379
Remote Similarity 0.6122 NPC249797
Remote Similarity 0.6122 NPC295691
Remote Similarity 0.612 NPC274732
Remote Similarity 0.6118 NPC49583
Remote Similarity 0.6117 NPC294790
Remote Similarity 0.6117 NPC148693
Remote Similarity 0.6117 NPC118633
Remote Similarity 0.6114 NPC60538
Remote Similarity 0.6114 NPC103379
Remote Similarity 0.6114 NPC477565
Remote Similarity 0.6114 NPC469390
Remote Similarity 0.6114 NPC207824
Remote Similarity 0.6111 NPC473105

Drug Structure

External Identifiers

TTD   DIB005881
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   45275554
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  492.19
ALogP  -0.5752
MLogP  3
XLogP  4.37
HDA  7
HBD  4
Rotatable Bonds  16
TPSA  124.39
RO5 Violation  0