Drug Information

Drug ID:  NPD1233
Drug Name:  Rolafagrel
Molecular Formula:  C14H12N2O2
Canonical SMILES:  OC(=O)c1ccc2c(c1)C=C(CC2)n1cncc1
Standard InCHI:  InChI=1S/C14H12N2O2/c17-14(18)11-2-1-10-3-4-13(8-12(10)7-11)16-6-5-15-9-16/h1-2,5-9H,3-4H2,(H,17,18)
Standard InCHIKey:  DQEDSIVMYUUZCK-UHFFFAOYSA-N
Max Developmental Stage:  Suspended
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1233

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 0.7565 NPC54537
Intermediate Similarity 0.717 NPC116622
Intermediate Similarity 0.7056 NPC474916
Intermediate Similarity 0.7 NPC57398
Remote Similarity 0.6684 NPC527
Remote Similarity 0.6684 NPC144474
Remote Similarity 0.6684 NPC133782
Remote Similarity 0.6606 NPC323244
Remote Similarity 0.6604 NPC62995
Remote Similarity 0.6596 NPC41717
Remote Similarity 0.6588 NPC282247
Remote Similarity 0.6582 NPC101676
Remote Similarity 0.6575 NPC282531
Remote Similarity 0.6533 NPC83111
Remote Similarity 0.6531 NPC207851
Remote Similarity 0.6515 NPC278434
Remote Similarity 0.6493 NPC242923
Remote Similarity 0.6486 NPC328924
Remote Similarity 0.6468 NPC74619
Remote Similarity 0.6425 NPC139763
Remote Similarity 0.6404 NPC295452
Remote Similarity 0.6404 NPC146724
Remote Similarity 0.6404 NPC171393
Remote Similarity 0.6364 NPC285923
Remote Similarity 0.6338 NPC54981
Remote Similarity 0.6332 NPC282103
Remote Similarity 0.6332 NPC476341
Remote Similarity 0.6327 NPC164340
Remote Similarity 0.6324 NPC469975
Remote Similarity 0.6318 NPC472289
Remote Similarity 0.6296 NPC147983
Remote Similarity 0.6296 NPC177996
Remote Similarity 0.6293 NPC233431
Remote Similarity 0.6293 NPC300139
Remote Similarity 0.6287 NPC63109
Remote Similarity 0.6274 NPC116555
Remote Similarity 0.6274 NPC266249
Remote Similarity 0.6262 NPC90229
Remote Similarity 0.6244 NPC229893
Remote Similarity 0.6244 NPC280638
Remote Similarity 0.6244 NPC202812
Remote Similarity 0.6233 NPC118940
Remote Similarity 0.6215 NPC123839
Remote Similarity 0.621 NPC308906
Remote Similarity 0.6209 NPC472259
Remote Similarity 0.6205 NPC156003
Remote Similarity 0.6202 NPC81535
Remote Similarity 0.6197 NPC71238
Remote Similarity 0.6193 NPC12100
Remote Similarity 0.6188 NPC254762
Remote Similarity 0.6184 NPC141454
Remote Similarity 0.6184 NPC78767
Remote Similarity 0.6184 NPC473814
Remote Similarity 0.6176 NPC138370
Remote Similarity 0.6173 NPC317054
Remote Similarity 0.6169 NPC295158
Remote Similarity 0.6165 NPC93390
Remote Similarity 0.6158 NPC44354
Remote Similarity 0.6154 NPC212213
Remote Similarity 0.615 NPC243850
Remote Similarity 0.6143 NPC471944
Remote Similarity 0.6139 NPC62749
Remote Similarity 0.6119 NPC27041
Remote Similarity 0.6119 NPC238945
Remote Similarity 0.6114 NPC211813
Remote Similarity 0.6111 NPC219848
Remote Similarity 0.6111 NPC82370
Remote Similarity 0.6089 NPC477118
Remote Similarity 0.6085 NPC53144
Remote Similarity 0.6083 NPC471603
Remote Similarity 0.608 NPC256268
Remote Similarity 0.608 NPC213468
Remote Similarity 0.607 NPC243058
Remote Similarity 0.6065 NPC309845
Remote Similarity 0.6059 NPC477120
Remote Similarity 0.6051 NPC78020
Remote Similarity 0.605 NPC271792
Remote Similarity 0.605 NPC471997
Remote Similarity 0.605 NPC24864
Remote Similarity 0.6048 NPC123395
Remote Similarity 0.6045 NPC267811
Remote Similarity 0.6042 NPC322644
Remote Similarity 0.6039 NPC473821
Remote Similarity 0.6037 NPC72956
Remote Similarity 0.603 NPC111275
Remote Similarity 0.6029 NPC74153
Remote Similarity 0.6022 NPC114310
Remote Similarity 0.6019 NPC470279
Remote Similarity 0.6012 NPC318327
Remote Similarity 0.601 NPC469938
Remote Similarity 0.601 NPC149155
Remote Similarity 0.601 NPC110500
Remote Similarity 0.601 NPC203468
Remote Similarity 0.6009 NPC165599
Remote Similarity 0.6009 NPC471194
Remote Similarity 0.6009 NPC6865
Remote Similarity 0.6009 NPC153980
Remote Similarity 0.6009 NPC471193
Remote Similarity 0.6009 NPC200836
Remote Similarity 0.6 NPC239954
Remote Similarity 0.6 NPC193238
Remote Similarity 0.6 NPC183805
Remote Similarity 0.5991 NPC300183
Remote Similarity 0.599 NPC48938
Remote Similarity 0.5981 NPC473376
Remote Similarity 0.5981 NPC472540
Remote Similarity 0.5981 NPC472539
Remote Similarity 0.5981 NPC470787
Remote Similarity 0.598 NPC476419
Remote Similarity 0.598 NPC267885
Remote Similarity 0.598 NPC90415
Remote Similarity 0.597 NPC73994
Remote Similarity 0.5968 NPC167400
Remote Similarity 0.5962 NPC198673
Remote Similarity 0.5961 NPC203635
Remote Similarity 0.5961 NPC46895
Remote Similarity 0.596 NPC477976
Remote Similarity 0.596 NPC77101
Remote Similarity 0.5952 NPC472541
Remote Similarity 0.5952 NPC472542
Remote Similarity 0.5945 NPC61038
Remote Similarity 0.5943 NPC45459
Remote Similarity 0.5943 NPC213308
Remote Similarity 0.5943 NPC315491
Remote Similarity 0.5939 NPC164664
Remote Similarity 0.5938 NPC17305
Remote Similarity 0.5938 NPC124276
Remote Similarity 0.5936 NPC302159
Remote Similarity 0.5935 NPC98715
Remote Similarity 0.5935 NPC295548
Remote Similarity 0.5934 NPC153007
Remote Similarity 0.5931 NPC182222
Remote Similarity 0.5928 NPC88970
Remote Similarity 0.5928 NPC477907
Remote Similarity 0.5928 NPC477909
Remote Similarity 0.5928 NPC471192
Remote Similarity 0.5928 NPC42678
Remote Similarity 0.5926 NPC244741
Remote Similarity 0.592 NPC126709
Remote Similarity 0.592 NPC55772
Remote Similarity 0.592 NPC283219
Remote Similarity 0.592 NPC248041
Remote Similarity 0.5919 NPC216428
Remote Similarity 0.5917 NPC113369
Remote Similarity 0.5917 NPC85273
Remote Similarity 0.5916 NPC263455
Remote Similarity 0.5909 NPC31700
Remote Similarity 0.5909 NPC273532
Remote Similarity 0.5905 NPC109922
Remote Similarity 0.5905 NPC11445
Remote Similarity 0.5904 NPC66208
Remote Similarity 0.5899 NPC63041
Remote Similarity 0.5899 NPC127677
Remote Similarity 0.5899 NPC258062
Remote Similarity 0.5894 NPC154339
Remote Similarity 0.5891 NPC61011
Remote Similarity 0.5888 NPC328596
Remote Similarity 0.5888 NPC328318
Remote Similarity 0.5885 NPC103230
Remote Similarity 0.588 NPC225400
Remote Similarity 0.588 NPC175602
Remote Similarity 0.5877 NPC476491
Remote Similarity 0.5876 NPC131718
Remote Similarity 0.5874 NPC62367
Remote Similarity 0.5872 NPC48042
Remote Similarity 0.5872 NPC304179
Remote Similarity 0.5872 NPC472550
Remote Similarity 0.5867 NPC471130
Remote Similarity 0.5865 NPC114974
Remote Similarity 0.5864 NPC312860
Remote Similarity 0.5857 NPC157828
Remote Similarity 0.5857 NPC195239
Remote Similarity 0.5857 NPC135950
Remote Similarity 0.5853 NPC470786
Remote Similarity 0.5853 NPC46225
Remote Similarity 0.5853 NPC472538
Remote Similarity 0.5853 NPC471155
Remote Similarity 0.5853 NPC225821
Remote Similarity 0.5851 NPC471536
Remote Similarity 0.585 NPC303225
Remote Similarity 0.585 NPC469529
Remote Similarity 0.5849 NPC131887
Remote Similarity 0.5849 NPC168911
Remote Similarity 0.5848 NPC84815
Remote Similarity 0.5848 NPC301368
Remote Similarity 0.5848 NPC48317
Remote Similarity 0.5848 NPC74360
Remote Similarity 0.5844 NPC207686
Remote Similarity 0.5842 NPC248462
Remote Similarity 0.584 NPC477418
Remote Similarity 0.584 NPC477420
Remote Similarity 0.5838 NPC56233
Remote Similarity 0.5838 NPC114637
Remote Similarity 0.5837 NPC317752
Remote Similarity 0.5837 NPC207866
Remote Similarity 0.5833 NPC473506
Remote Similarity 0.583 NPC206343
Remote Similarity 0.583 NPC246658
Remote Similarity 0.583 NPC477908
Remote Similarity 0.583 NPC472285

Drug Structure

External Identifiers

TTD   DIB008730
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  240.09
ALogP  0.1124
MLogP  2.56
XLogP  3.293
HDA  4
HBD  1
Rotatable Bonds  3
TPSA  55.12
RO5 Violation  0