Drug Information

Drug ID:  NPD2334
Drug Name:  Ro-31-6930
Molecular Formula:  C17H14N2O2
Canonical SMILES:  N#Cc1ccc2c(c1)C(=CC(O2)(C)C)c1ccccn1=O
Standard InCHI:  InChI=1S/C17H14N2O2/c1-17(2)10-14(15-5-3-4-8-19(15)20)13-9-12(11-18)6-7-16(13)21-17/h3-10H,1-2H3
Standard InCHIKey:  PQVILGHAVGQHRP-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2334

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 0.8011 NPC177404
Intermediate Similarity 0.7842 NPC195268
Intermediate Similarity 0.7842 NPC133140
Intermediate Similarity 0.7817 NPC470164
Intermediate Similarity 0.7817 NPC323345
Intermediate Similarity 0.7802 NPC111624
Intermediate Similarity 0.7692 NPC476518
Intermediate Similarity 0.765 NPC14651
Intermediate Similarity 0.765 NPC121658
Intermediate Similarity 0.7647 NPC470474
Intermediate Similarity 0.7629 NPC13880
Intermediate Similarity 0.759 NPC267928
Intermediate Similarity 0.759 NPC224928
Intermediate Similarity 0.7588 NPC16452
Intermediate Similarity 0.7588 NPC36229
Intermediate Similarity 0.7588 NPC476581
Intermediate Similarity 0.7574 NPC290689
Intermediate Similarity 0.7563 NPC477019
Intermediate Similarity 0.7561 NPC170114
Intermediate Similarity 0.7542 NPC26850
Intermediate Similarity 0.7527 NPC471178
Intermediate Similarity 0.7514 NPC471177
Intermediate Similarity 0.7514 NPC59779
Intermediate Similarity 0.7514 NPC124542
Intermediate Similarity 0.7513 NPC476578
Intermediate Similarity 0.7513 NPC476582
Intermediate Similarity 0.7513 NPC4071
Intermediate Similarity 0.7513 NPC287437
Intermediate Similarity 0.7512 NPC470549
Intermediate Similarity 0.75 NPC222592
Intermediate Similarity 0.75 NPC251160
Intermediate Similarity 0.75 NPC168486
Intermediate Similarity 0.7488 NPC11464
Intermediate Similarity 0.7476 NPC274982
Intermediate Similarity 0.7472 NPC26872
Intermediate Similarity 0.7437 NPC31930
Intermediate Similarity 0.7433 NPC288943
Intermediate Similarity 0.7413 NPC285558
Intermediate Similarity 0.7404 NPC473822
Intermediate Similarity 0.7387 NPC234197
Intermediate Similarity 0.738 NPC312872
Intermediate Similarity 0.7368 NPC266551
Intermediate Similarity 0.7353 NPC174672
Intermediate Similarity 0.7347 NPC289786
Intermediate Similarity 0.733 NPC202768
Intermediate Similarity 0.733 NPC112206
Intermediate Similarity 0.733 NPC202605
Intermediate Similarity 0.733 NPC296482
Intermediate Similarity 0.733 NPC53069
Intermediate Similarity 0.7327 NPC118832
Intermediate Similarity 0.7327 NPC47059
Intermediate Similarity 0.7327 NPC329708
Intermediate Similarity 0.7327 NPC165349
Intermediate Similarity 0.7327 NPC264166
Intermediate Similarity 0.7327 NPC274291
Intermediate Similarity 0.732 NPC224327
Intermediate Similarity 0.732 NPC296527
Intermediate Similarity 0.7317 NPC470020
Intermediate Similarity 0.7286 NPC72211
Intermediate Similarity 0.7282 NPC76748
Intermediate Similarity 0.7273 NPC70259
Intermediate Similarity 0.7273 NPC473053
Intermediate Similarity 0.7268 NPC66083
Intermediate Similarity 0.7268 NPC174758
Intermediate Similarity 0.7264 NPC232727
Intermediate Similarity 0.7263 NPC472168
Intermediate Similarity 0.7259 NPC307963
Intermediate Similarity 0.7255 NPC313189
Intermediate Similarity 0.7254 NPC20249
Intermediate Similarity 0.7251 NPC174049
Intermediate Similarity 0.7246 NPC171409
Intermediate Similarity 0.7246 NPC96405
Intermediate Similarity 0.7245 NPC92111
Intermediate Similarity 0.7222 NPC469792
Intermediate Similarity 0.7222 NPC43787
Intermediate Similarity 0.7222 NPC205934
Intermediate Similarity 0.722 NPC82548
Intermediate Similarity 0.722 NPC287208
Intermediate Similarity 0.7216 NPC61350
Intermediate Similarity 0.7214 NPC176538
Intermediate Similarity 0.7214 NPC19872
Intermediate Similarity 0.7211 NPC283152
Intermediate Similarity 0.7198 NPC208284
Intermediate Similarity 0.7192 NPC162484
Intermediate Similarity 0.7188 NPC219963
Intermediate Similarity 0.7188 NPC161887
Intermediate Similarity 0.7183 NPC122463
Intermediate Similarity 0.7183 NPC210434
Intermediate Similarity 0.7179 NPC74382
Intermediate Similarity 0.7179 NPC206251
Intermediate Similarity 0.7177 NPC235076
Intermediate Similarity 0.7171 NPC135549
Intermediate Similarity 0.715 NPC188420
Intermediate Similarity 0.715 NPC167860
Intermediate Similarity 0.715 NPC123976
Intermediate Similarity 0.7143 NPC475112
Intermediate Similarity 0.7143 NPC475085
Intermediate Similarity 0.7143 NPC291535
Intermediate Similarity 0.7129 NPC11017
Intermediate Similarity 0.7129 NPC315957
Intermediate Similarity 0.7129 NPC236668
Intermediate Similarity 0.7129 NPC162530
Intermediate Similarity 0.7121 NPC114335
Intermediate Similarity 0.7121 NPC280964
Intermediate Similarity 0.7121 NPC141915
Intermediate Similarity 0.711 NPC201508
Intermediate Similarity 0.71 NPC251090
Intermediate Similarity 0.7098 NPC206201
Intermediate Similarity 0.7097 NPC473057
Intermediate Similarity 0.7097 NPC118511
Intermediate Similarity 0.7095 NPC146976
Intermediate Similarity 0.7075 NPC100079
Intermediate Similarity 0.7075 NPC23614
Intermediate Similarity 0.7071 NPC469390
Intermediate Similarity 0.7059 NPC470017
Intermediate Similarity 0.7053 NPC470931
Intermediate Similarity 0.7048 NPC271215
Intermediate Similarity 0.7048 NPC149471
Intermediate Similarity 0.7048 NPC476287
Intermediate Similarity 0.7045 NPC96584
Intermediate Similarity 0.7045 NPC255800
Intermediate Similarity 0.7044 NPC121772
Intermediate Similarity 0.7043 NPC48192
Intermediate Similarity 0.7042 NPC193267
Intermediate Similarity 0.7042 NPC213530
Intermediate Similarity 0.7042 NPC46451
Intermediate Similarity 0.7041 NPC204385
Intermediate Similarity 0.7028 NPC473513
Intermediate Similarity 0.7027 NPC470022
Intermediate Similarity 0.7026 NPC84478
Intermediate Similarity 0.7024 NPC475774
Intermediate Similarity 0.7024 NPC469440
Intermediate Similarity 0.7024 NPC476138
Intermediate Similarity 0.7024 NPC245816
Intermediate Similarity 0.7019 NPC201697
Intermediate Similarity 0.701 NPC476044
Intermediate Similarity 0.701 NPC267423
Intermediate Similarity 0.7009 NPC477533
Intermediate Similarity 0.7005 NPC193238
Remote Similarity 0.6995 NPC173080
Remote Similarity 0.6989 NPC25899
Remote Similarity 0.6986 NPC24019
Remote Similarity 0.6984 NPC44161
Remote Similarity 0.6977 NPC310118
Remote Similarity 0.6974 NPC176127
Remote Similarity 0.6967 NPC266931
Remote Similarity 0.6961 NPC329747
Remote Similarity 0.6957 NPC476106
Remote Similarity 0.695 NPC324149
Remote Similarity 0.6947 NPC473764
Remote Similarity 0.6947 NPC314940
Remote Similarity 0.6944 NPC118121
Remote Similarity 0.6939 NPC62069
Remote Similarity 0.6927 NPC470018
Remote Similarity 0.6919 NPC48353
Remote Similarity 0.6916 NPC204446
Remote Similarity 0.6915 NPC329541
Remote Similarity 0.6912 NPC322482
Remote Similarity 0.6909 NPC278525
Remote Similarity 0.6905 NPC85273
Remote Similarity 0.6895 NPC74575
Remote Similarity 0.6893 NPC295898
Remote Similarity 0.6892 NPC22481
Remote Similarity 0.6884 NPC17565
Remote Similarity 0.6881 NPC131017
Remote Similarity 0.6878 NPC329793
Remote Similarity 0.6875 NPC472111
Remote Similarity 0.6866 NPC99666
Remote Similarity 0.6866 NPC216612
Remote Similarity 0.6857 NPC185782
Remote Similarity 0.6857 NPC469589
Remote Similarity 0.6853 NPC284559
Remote Similarity 0.685 NPC134079
Remote Similarity 0.685 NPC3715
Remote Similarity 0.6847 NPC233334
Remote Similarity 0.6842 NPC108469
Remote Similarity 0.684 NPC264176
Remote Similarity 0.684 NPC26679
Remote Similarity 0.6834 NPC46580
Remote Similarity 0.6832 NPC198673
Remote Similarity 0.6832 NPC226202
Remote Similarity 0.6832 NPC79293
Remote Similarity 0.6832 NPC279401
Remote Similarity 0.683 NPC108342
Remote Similarity 0.6827 NPC470930
Remote Similarity 0.6825 NPC97367
Remote Similarity 0.6823 NPC252590
Remote Similarity 0.682 NPC60621
Remote Similarity 0.6818 NPC110151
Remote Similarity 0.6818 NPC314002
Remote Similarity 0.6816 NPC180504
Remote Similarity 0.6814 NPC243834
Remote Similarity 0.6814 NPC70956
Remote Similarity 0.681 NPC476465
Remote Similarity 0.681 NPC475910
Remote Similarity 0.6802 NPC475253
Remote Similarity 0.68 NPC189903
Remote Similarity 0.68 NPC182907
Remote Similarity 0.6796 NPC471323
Remote Similarity 0.6786 NPC90875

Drug Structure

External Identifiers

TTD   DIB010781
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  278.11
ALogP  0.7236
MLogP  2.89
XLogP  2.986
HDA  1
HBD  0
Rotatable Bonds  3
TPSA  58.48
RO5 Violation  0