Drug Information

Drug ID:  NPD6286
Drug Name:  Preladenant
Molecular Formula:  C25H29N9O3
Canonical SMILES:  COCCOc1ccc(cc1)N1CCN(CC1)CCn1ncc2c1[nH]c(=N)n1c2nc(n1)c1ccco1
Standard InCHI:  InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
Standard InCHIKey:  DTYWJKSSUANMHD-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6286

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 0.7397 NPC50511
Remote Similarity 0.6743 NPC180504
Remote Similarity 0.674 NPC74619
Remote Similarity 0.6642 NPC258048
Remote Similarity 0.6618 NPC150447
Remote Similarity 0.6606 NPC53534
Remote Similarity 0.6605 NPC51854
Remote Similarity 0.6583 NPC152620
Remote Similarity 0.6582 NPC63109
Remote Similarity 0.6568 NPC9729
Remote Similarity 0.654 NPC160666
Remote Similarity 0.652 NPC56271
Remote Similarity 0.65 NPC130570
Remote Similarity 0.6462 NPC216612
Remote Similarity 0.6453 NPC196718
Remote Similarity 0.6444 NPC295452
Remote Similarity 0.6444 NPC171393
Remote Similarity 0.6402 NPC315822
Remote Similarity 0.6402 NPC314954
Remote Similarity 0.6394 NPC101350
Remote Similarity 0.6391 NPC102593
Remote Similarity 0.6367 NPC141053
Remote Similarity 0.6364 NPC107160
Remote Similarity 0.6357 NPC235685
Remote Similarity 0.6357 NPC15801
Remote Similarity 0.6353 NPC21461
Remote Similarity 0.6346 NPC250178
Remote Similarity 0.6343 NPC39370
Remote Similarity 0.633 NPC473186
Remote Similarity 0.631 NPC471614
Remote Similarity 0.6304 NPC26543
Remote Similarity 0.6302 NPC187145
Remote Similarity 0.63 NPC75179
Remote Similarity 0.63 NPC316756
Remote Similarity 0.6285 NPC77101
Remote Similarity 0.6284 NPC48317
Remote Similarity 0.6273 NPC30540
Remote Similarity 0.6269 NPC469554
Remote Similarity 0.6267 NPC196449
Remote Similarity 0.6267 NPC314222
Remote Similarity 0.6245 NPC165964
Remote Similarity 0.6241 NPC157931
Remote Similarity 0.6232 NPC161801
Remote Similarity 0.6227 NPC148889
Remote Similarity 0.6218 NPC228206
Remote Similarity 0.6211 NPC476465
Remote Similarity 0.6207 NPC267811
Remote Similarity 0.6187 NPC472067
Remote Similarity 0.6187 NPC472066
Remote Similarity 0.6187 NPC472031
Remote Similarity 0.6185 NPC329631
Remote Similarity 0.618 NPC257851
Remote Similarity 0.6178 NPC471603
Remote Similarity 0.6174 NPC17305
Remote Similarity 0.6171 NPC260434
Remote Similarity 0.6169 NPC62995
Remote Similarity 0.616 NPC168209
Remote Similarity 0.6151 NPC63971
Remote Similarity 0.6151 NPC91868
Remote Similarity 0.6148 NPC101543
Remote Similarity 0.6148 NPC287208
Remote Similarity 0.6142 NPC132631
Remote Similarity 0.6142 NPC103687
Remote Similarity 0.6139 NPC242923
Remote Similarity 0.6136 NPC472099
Remote Similarity 0.6134 NPC115595
Remote Similarity 0.6128 NPC322482
Remote Similarity 0.6128 NPC122436
Remote Similarity 0.6123 NPC142385
Remote Similarity 0.6115 NPC472068
Remote Similarity 0.6107 NPC36405
Remote Similarity 0.6105 NPC471615
Remote Similarity 0.6098 NPC308906
Remote Similarity 0.6092 NPC236668
Remote Similarity 0.609 NPC243633
Remote Similarity 0.609 NPC175150
Remote Similarity 0.6087 NPC187558
Remote Similarity 0.6085 NPC116555
Remote Similarity 0.6075 NPC323969
Remote Similarity 0.6069 NPC146976
Remote Similarity 0.6059 NPC478078
Remote Similarity 0.6059 NPC315499
Remote Similarity 0.6058 NPC472061
Remote Similarity 0.6055 NPC475774
Remote Similarity 0.6054 NPC118940
Remote Similarity 0.6054 NPC472098
Remote Similarity 0.6044 NPC208898
Remote Similarity 0.6043 NPC472434
Remote Similarity 0.6037 NPC471762
Remote Similarity 0.6037 NPC66777
Remote Similarity 0.6035 NPC472436
Remote Similarity 0.6031 NPC476287
Remote Similarity 0.6029 NPC72905
Remote Similarity 0.6029 NPC207686
Remote Similarity 0.6023 NPC82548
Remote Similarity 0.602 NPC315411
Remote Similarity 0.6016 NPC84853
Remote Similarity 0.6015 NPC146418
Remote Similarity 0.6008 NPC472286
Remote Similarity 0.6008 NPC472287
Remote Similarity 0.6007 NPC314882
Remote Similarity 0.6 NPC186351
Remote Similarity 0.6 NPC19872
Remote Similarity 0.6 NPC240384
Remote Similarity 0.6 NPC184680
Remote Similarity 0.5992 NPC264176
Remote Similarity 0.5986 NPC472435
Remote Similarity 0.5986 NPC303374
Remote Similarity 0.5979 NPC478006
Remote Similarity 0.5978 NPC194740
Remote Similarity 0.5978 NPC470785
Remote Similarity 0.5971 NPC39092
Remote Similarity 0.5964 NPC477549
Remote Similarity 0.5962 NPC305984
Remote Similarity 0.5955 NPC54066
Remote Similarity 0.595 NPC477795
Remote Similarity 0.595 NPC477806
Remote Similarity 0.595 NPC477796
Remote Similarity 0.595 NPC316224
Remote Similarity 0.595 NPC477805
Remote Similarity 0.5947 NPC153452
Remote Similarity 0.5946 NPC472064
Remote Similarity 0.5945 NPC478009
Remote Similarity 0.5945 NPC267928
Remote Similarity 0.5945 NPC478010
Remote Similarity 0.5939 NPC472070
Remote Similarity 0.5936 NPC137353
Remote Similarity 0.5934 NPC477112
Remote Similarity 0.5934 NPC470323
Remote Similarity 0.5932 NPC26679
Remote Similarity 0.593 NPC476138
Remote Similarity 0.593 NPC245816
Remote Similarity 0.5927 NPC182222
Remote Similarity 0.5926 NPC212766
Remote Similarity 0.5926 NPC289423
Remote Similarity 0.5925 NPC148183
Remote Similarity 0.5925 NPC152768
Remote Similarity 0.5921 NPC178664
Remote Similarity 0.592 NPC472289
Remote Similarity 0.5917 NPC328928
Remote Similarity 0.5912 NPC49547
Remote Similarity 0.5912 NPC267078
Remote Similarity 0.5912 NPC471004
Remote Similarity 0.5912 NPC935
Remote Similarity 0.5911 NPC315467
Remote Similarity 0.5909 NPC478083
Remote Similarity 0.5907 NPC472259
Remote Similarity 0.5904 NPC470018
Remote Similarity 0.5902 NPC472285
Remote Similarity 0.5891 NPC472062
Remote Similarity 0.5891 NPC472069
Remote Similarity 0.5891 NPC474357
Remote Similarity 0.5891 NPC472063
Remote Similarity 0.5887 NPC50562
Remote Similarity 0.5884 NPC285343
Remote Similarity 0.588 NPC477633
Remote Similarity 0.5878 NPC174672
Remote Similarity 0.5876 NPC315062
Remote Similarity 0.5875 NPC176538
Remote Similarity 0.5875 NPC315061
Remote Similarity 0.5874 NPC90019
Remote Similarity 0.5871 NPC94157
Remote Similarity 0.5867 NPC125597
Remote Similarity 0.5866 NPC93390
Remote Similarity 0.5865 NPC67658
Remote Similarity 0.5863 NPC470784
Remote Similarity 0.5863 NPC20249
Remote Similarity 0.5862 NPC321428
Remote Similarity 0.5856 NPC167860
Remote Similarity 0.5856 NPC123976
Remote Similarity 0.5856 NPC123839
Remote Similarity 0.5852 NPC210434
Remote Similarity 0.5849 NPC282247
Remote Similarity 0.5849 NPC471080
Remote Similarity 0.5849 NPC469592
Remote Similarity 0.5846 NPC327592
Remote Similarity 0.5845 NPC10904
Remote Similarity 0.5842 NPC41501
Remote Similarity 0.5839 NPC69843
Remote Similarity 0.5837 NPC474767
Remote Similarity 0.5837 NPC103361
Remote Similarity 0.5837 NPC284338
Remote Similarity 0.5837 NPC123395
Remote Similarity 0.5833 NPC220852
Remote Similarity 0.5833 NPC187501
Remote Similarity 0.583 NPC471891
Remote Similarity 0.583 NPC314281
Remote Similarity 0.583 NPC229893
Remote Similarity 0.583 NPC40530
Remote Similarity 0.5827 NPC28945
Remote Similarity 0.5824 NPC45190
Remote Similarity 0.5824 NPC323244
Remote Similarity 0.5824 NPC192712
Remote Similarity 0.5824 NPC317373
Remote Similarity 0.5824 NPC74575
Remote Similarity 0.5822 NPC314056
Remote Similarity 0.5821 NPC131885
Remote Similarity 0.5821 NPC467439
Remote Similarity 0.5821 NPC314270
Remote Similarity 0.582 NPC106824

Drug Structure

External Identifiers

TTD   DCL000979
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10117987
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  503.24
ALogP  -0.6971
MLogP  2.89
XLogP  2.144
HDA  10
HBD  2
Rotatable Bonds  10
TPSA  122.49
RO5 Violation  0