Drug Information

Drug ID:  NPD8288
Drug Name:  Cenicriviroc
Molecular Formula:  C41H52N4O4S
Canonical SMILES:  CCCCOCCOc1ccc(cc1)c1ccc2c(c1)C=C(CCCN2CC(C)C)C(=O)Nc1ccc(cc1)[S@@](=O)Cc1cncn1CCC
Standard InCHI:  InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1
Standard InCHIKey:  PNDKCRDVVKJPKG-WHERJAGFSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8288

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 0.7137 NPC308906
Intermediate Similarity 0.7131 NPC242923
Remote Similarity 0.6909 NPC478013
Remote Similarity 0.68 NPC314056
Remote Similarity 0.6774 NPC174758
Remote Similarity 0.6773 NPC472789
Remote Similarity 0.6772 NPC477633
Remote Similarity 0.6755 NPC39092
Remote Similarity 0.675 NPC478011
Remote Similarity 0.6744 NPC187145
Remote Similarity 0.6742 NPC471614
Remote Similarity 0.6726 NPC314176
Remote Similarity 0.668 NPC17305
Remote Similarity 0.6679 NPC150447
Remote Similarity 0.6667 NPC82548
Remote Similarity 0.6653 NPC280638
Remote Similarity 0.6631 NPC478012
Remote Similarity 0.6615 NPC323244
Remote Similarity 0.6614 NPC274982
Remote Similarity 0.6604 NPC28945
Remote Similarity 0.6604 NPC477796
Remote Similarity 0.6604 NPC477805
Remote Similarity 0.6604 NPC477795
Remote Similarity 0.6604 NPC477806
Remote Similarity 0.6602 NPC125597
Remote Similarity 0.66 NPC287208
Remote Similarity 0.6593 NPC314882
Remote Similarity 0.6592 NPC99891
Remote Similarity 0.6588 NPC12100
Remote Similarity 0.6576 NPC323969
Remote Similarity 0.6574 NPC174672
Remote Similarity 0.6558 NPC478006
Remote Similarity 0.655 NPC473317
Remote Similarity 0.6546 NPC257511
Remote Similarity 0.6541 NPC285343
Remote Similarity 0.6527 NPC471762
Remote Similarity 0.6517 NPC30540
Remote Similarity 0.6517 NPC101350
Remote Similarity 0.6515 NPC328924
Remote Similarity 0.6513 NPC24370
Remote Similarity 0.6513 NPC319232
Remote Similarity 0.6512 NPC478009
Remote Similarity 0.6502 NPC115595
Remote Similarity 0.6491 NPC323752
Remote Similarity 0.6491 NPC477634
Remote Similarity 0.6482 NPC123976
Remote Similarity 0.6482 NPC167860
Remote Similarity 0.6479 NPC235685
Remote Similarity 0.6477 NPC315467
Remote Similarity 0.6473 NPC168209
Remote Similarity 0.6437 NPC122436
Remote Similarity 0.6436 NPC153400
Remote Similarity 0.6434 NPC467439
Remote Similarity 0.6429 NPC141053
Remote Similarity 0.6429 NPC220852
Remote Similarity 0.6426 NPC232727
Remote Similarity 0.6426 NPC157931
Remote Similarity 0.6423 NPC60621
Remote Similarity 0.6416 NPC41982
Remote Similarity 0.6415 NPC160666
Remote Similarity 0.6404 NPC253675
Remote Similarity 0.6402 NPC66777
Remote Similarity 0.6398 NPC243633
Remote Similarity 0.6398 NPC175150
Remote Similarity 0.6396 NPC478010
Remote Similarity 0.6391 NPC473186
Remote Similarity 0.639 NPC472435
Remote Similarity 0.6388 NPC470018
Remote Similarity 0.6385 NPC477533
Remote Similarity 0.6385 NPC472099
Remote Similarity 0.6381 NPC295228
Remote Similarity 0.638 NPC472436
Remote Similarity 0.6377 NPC326363
Remote Similarity 0.6367 NPC110602
Remote Similarity 0.6367 NPC264176
Remote Similarity 0.6367 NPC31385
Remote Similarity 0.6367 NPC75726
Remote Similarity 0.6364 NPC26543
Remote Similarity 0.6364 NPC257851
Remote Similarity 0.636 NPC198503
Remote Similarity 0.636 NPC316756
Remote Similarity 0.6357 NPC170114
Remote Similarity 0.6353 NPC290689
Remote Similarity 0.635 NPC35761
Remote Similarity 0.6349 NPC285558
Remote Similarity 0.6346 NPC193267
Remote Similarity 0.6346 NPC213530
Remote Similarity 0.6344 NPC63109
Remote Similarity 0.6343 NPC39370
Remote Similarity 0.6341 NPC198673
Remote Similarity 0.6337 NPC78609
Remote Similarity 0.6337 NPC472434
Remote Similarity 0.6335 NPC295898
Remote Similarity 0.633 NPC49547
Remote Similarity 0.6328 NPC208284
Remote Similarity 0.6324 NPC295452
Remote Similarity 0.6324 NPC171393
Remote Similarity 0.632 NPC176538
Remote Similarity 0.6318 NPC470549
Remote Similarity 0.6305 NPC168911
Remote Similarity 0.6304 NPC471603
Remote Similarity 0.6302 NPC74575
Remote Similarity 0.6299 NPC249583
Remote Similarity 0.6292 NPC260434
Remote Similarity 0.6289 NPC470020
Remote Similarity 0.6289 NPC113369
Remote Similarity 0.6284 NPC136924
Remote Similarity 0.6283 NPC325976
Remote Similarity 0.6279 NPC266931
Remote Similarity 0.6279 NPC476287
Remote Similarity 0.6278 NPC315822
Remote Similarity 0.6278 NPC237978
Remote Similarity 0.6277 NPC208522
Remote Similarity 0.6275 NPC476465
Remote Similarity 0.6269 NPC305984
Remote Similarity 0.6264 NPC153467
Remote Similarity 0.6263 NPC74619
Remote Similarity 0.6255 NPC19872
Remote Similarity 0.6245 NPC477630
Remote Similarity 0.6245 NPC53144
Remote Similarity 0.6245 NPC477635
Remote Similarity 0.624 NPC239954
Remote Similarity 0.624 NPC72211
Remote Similarity 0.6235 NPC79213
Remote Similarity 0.6235 NPC4687
Remote Similarity 0.6231 NPC475253
Remote Similarity 0.6231 NPC152768
Remote Similarity 0.6231 NPC148183
Remote Similarity 0.623 NPC469308
Remote Similarity 0.6228 NPC258048
Remote Similarity 0.6226 NPC21638
Remote Similarity 0.6217 NPC314954
Remote Similarity 0.6214 NPC303374
Remote Similarity 0.6212 NPC46970
Remote Similarity 0.6209 NPC91868
Remote Similarity 0.6209 NPC63971
Remote Similarity 0.6207 NPC27041
Remote Similarity 0.6206 NPC284685
Remote Similarity 0.6202 NPC54981
Remote Similarity 0.6196 NPC45190
Remote Similarity 0.6196 NPC475666
Remote Similarity 0.6194 NPC69843
Remote Similarity 0.6194 NPC92111
Remote Similarity 0.6187 NPC472031
Remote Similarity 0.6187 NPC472067
Remote Similarity 0.6187 NPC472066
Remote Similarity 0.6185 NPC180504
Remote Similarity 0.6184 NPC191489
Remote Similarity 0.6183 NPC303658
Remote Similarity 0.6183 NPC473041
Remote Similarity 0.6181 NPC75498
Remote Similarity 0.6181 NPC245816
Remote Similarity 0.6181 NPC476138
Remote Similarity 0.618 NPC110151
Remote Similarity 0.6178 NPC94157
Remote Similarity 0.6178 NPC310211
Remote Similarity 0.6178 NPC308137
Remote Similarity 0.6174 NPC280799
Remote Similarity 0.6173 NPC472068
Remote Similarity 0.6172 NPC243850
Remote Similarity 0.6169 NPC324149
Remote Similarity 0.6165 NPC56271
Remote Similarity 0.6163 NPC471304
Remote Similarity 0.6162 NPC24802
Remote Similarity 0.616 NPC70259
Remote Similarity 0.6159 NPC81939
Remote Similarity 0.6159 NPC470504
Remote Similarity 0.6157 NPC470500
Remote Similarity 0.6157 NPC194740
Remote Similarity 0.6154 NPC76748
Remote Similarity 0.6154 NPC149471
Remote Similarity 0.6154 NPC271215
Remote Similarity 0.6154 NPC282247
Remote Similarity 0.6154 NPC236668
Remote Similarity 0.6151 NPC270515
Remote Similarity 0.6151 NPC210434
Remote Similarity 0.6148 NPC101543
Remote Similarity 0.6148 NPC469554
Remote Similarity 0.6148 NPC102593
Remote Similarity 0.6148 NPC196718
Remote Similarity 0.6145 NPC169402
Remote Similarity 0.6145 NPC307963
Remote Similarity 0.6142 NPC211813
Remote Similarity 0.614 NPC470017
Remote Similarity 0.6139 NPC87413
Remote Similarity 0.6136 NPC150239
Remote Similarity 0.6136 NPC225279
Remote Similarity 0.6135 NPC53534
Remote Similarity 0.6135 NPC267928
Remote Similarity 0.6134 NPC24019
Remote Similarity 0.6133 NPC300156
Remote Similarity 0.613 NPC146976
Remote Similarity 0.613 NPC478157
Remote Similarity 0.613 NPC50562
Remote Similarity 0.6128 NPC130570
Remote Similarity 0.6126 NPC329747
Remote Similarity 0.6125 NPC22481
Remote Similarity 0.6125 NPC329631
Remote Similarity 0.6123 NPC75179
Remote Similarity 0.612 NPC43787

Drug Structure

External Identifiers

TTD   DNCL002981
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11285792
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  696.37
ALogP  -1.4985
MLogP  4.98
XLogP  7.746
HDA  7
HBD  1
Rotatable Bonds  22
TPSA  104.9
RO5 Violation  2