Drug Information

Drug ID:  NPD6991
Drug Name:  
Molecular Formula:  C28H28BrFN2O2
Canonical SMILES:  COc1nc2ccc(cc2cc1[C@H]([C@](c1cccc(c1)F)(CCN(C)C)O)c1ccccc1)Br
Standard InCHI:  InChI=1S/C28H28BrFN2O2/c1-32(2)15-14-28(33,21-10-7-11-23(30)18-21)26(19-8-5-4-6-9-19)24-17-20-16-22(29)12-13-25(20)31-27(24)34-3/h4-13,16-18,26,33H,14-15H2,1-3H3/t26-,28-/m1/s1
Standard InCHIKey:  TZNZMTAIOJDNJP-IXCJQBJRSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6991

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 0.776 NPC26850
Intermediate Similarity 0.7696 NPC283152
Intermediate Similarity 0.7659 NPC472111
Intermediate Similarity 0.7653 NPC66083
Intermediate Similarity 0.7644 NPC288943
Intermediate Similarity 0.7596 NPC26872
Intermediate Similarity 0.754 NPC177404
Intermediate Similarity 0.7524 NPC165349
Intermediate Similarity 0.7524 NPC118832
Intermediate Similarity 0.7524 NPC329708
Intermediate Similarity 0.7524 NPC47059
Intermediate Similarity 0.7524 NPC274291
Intermediate Similarity 0.7524 NPC264166
Intermediate Similarity 0.75 NPC280964
Intermediate Similarity 0.75 NPC141915
Intermediate Similarity 0.75 NPC114335
Intermediate Similarity 0.75 NPC470931
Intermediate Similarity 0.75 NPC312872
Intermediate Similarity 0.7476 NPC223427
Intermediate Similarity 0.7464 NPC469589
Intermediate Similarity 0.7416 NPC475910
Intermediate Similarity 0.7415 NPC329747
Intermediate Similarity 0.7376 NPC279401
Intermediate Similarity 0.7376 NPC79293
Intermediate Similarity 0.7374 NPC42591
Intermediate Similarity 0.7361 NPC132642
Intermediate Similarity 0.7358 NPC202605
Intermediate Similarity 0.7358 NPC112206
Intermediate Similarity 0.7356 NPC285558
Intermediate Similarity 0.733 NPC329793
Intermediate Similarity 0.733 NPC11017
Intermediate Similarity 0.7324 NPC469592
Intermediate Similarity 0.7324 NPC478074
Intermediate Similarity 0.7324 NPC471080
Intermediate Similarity 0.7323 NPC62069
Intermediate Similarity 0.7315 NPC213530
Intermediate Similarity 0.7315 NPC193267
Intermediate Similarity 0.7308 NPC475774
Intermediate Similarity 0.7294 NPC280272
Intermediate Similarity 0.7282 NPC476582
Intermediate Similarity 0.7282 NPC4071
Intermediate Similarity 0.7282 NPC476578
Intermediate Similarity 0.7273 NPC36229
Intermediate Similarity 0.7273 NPC16452
Intermediate Similarity 0.7273 NPC476581
Intermediate Similarity 0.7273 NPC470505
Intermediate Similarity 0.7269 NPC469594
Intermediate Similarity 0.7268 NPC243834
Intermediate Similarity 0.7268 NPC70956
Intermediate Similarity 0.725 NPC204385
Intermediate Similarity 0.7246 NPC249040
Intermediate Similarity 0.7241 NPC133140
Intermediate Similarity 0.7241 NPC195268
Intermediate Similarity 0.7238 NPC476106
Intermediate Similarity 0.7227 NPC473449
Intermediate Similarity 0.7215 NPC470501
Intermediate Similarity 0.7196 NPC94157
Intermediate Similarity 0.7194 NPC134586
Intermediate Similarity 0.7189 NPC174576
Intermediate Similarity 0.7186 NPC176127
Intermediate Similarity 0.7183 NPC471304
Intermediate Similarity 0.7182 NPC470503
Intermediate Similarity 0.7177 NPC475112
Intermediate Similarity 0.7177 NPC475085
Intermediate Similarity 0.7177 NPC291535
Intermediate Similarity 0.7169 NPC477532
Intermediate Similarity 0.7169 NPC310118
Intermediate Similarity 0.7162 NPC473185
Intermediate Similarity 0.7157 NPC211997
Intermediate Similarity 0.7156 NPC476124
Intermediate Similarity 0.7156 NPC474145
Intermediate Similarity 0.7156 NPC475841
Intermediate Similarity 0.7156 NPC476121
Intermediate Similarity 0.715 NPC84478
Intermediate Similarity 0.7136 NPC206201
Intermediate Similarity 0.7135 NPC118511
Intermediate Similarity 0.7129 NPC31930
Intermediate Similarity 0.7129 NPC267423
Intermediate Similarity 0.7123 NPC477533
Intermediate Similarity 0.7122 NPC307963
Intermediate Similarity 0.7116 NPC264176
Intermediate Similarity 0.7116 NPC472098
Intermediate Similarity 0.7109 NPC137929
Intermediate Similarity 0.7109 NPC164374
Intermediate Similarity 0.7107 NPC150048
Intermediate Similarity 0.7107 NPC203754
Intermediate Similarity 0.7104 NPC60553
Intermediate Similarity 0.7103 NPC290689
Intermediate Similarity 0.7103 NPC11464
Intermediate Similarity 0.7103 NPC167860
Intermediate Similarity 0.7103 NPC123976
Intermediate Similarity 0.7097 NPC74969
Intermediate Similarity 0.7092 NPC471294
Intermediate Similarity 0.7091 NPC470502
Intermediate Similarity 0.7085 NPC222592
Intermediate Similarity 0.7085 NPC168486
Intermediate Similarity 0.7083 NPC477610
Intermediate Similarity 0.7081 NPC234197
Intermediate Similarity 0.707 NPC208284
Intermediate Similarity 0.7067 NPC72211
Intermediate Similarity 0.7062 NPC469440
Intermediate Similarity 0.7053 NPC251090
Intermediate Similarity 0.7045 NPC128115
Intermediate Similarity 0.7042 NPC313189
Intermediate Similarity 0.7042 NPC193777
Intermediate Similarity 0.7041 NPC158129
Intermediate Similarity 0.7037 NPC296482
Intermediate Similarity 0.7037 NPC53069
Intermediate Similarity 0.7037 NPC202768
Intermediate Similarity 0.7033 NPC287437
Intermediate Similarity 0.7033 NPC128823
Intermediate Similarity 0.7032 NPC204446
Intermediate Similarity 0.7032 NPC96321
Intermediate Similarity 0.7026 NPC44161
Intermediate Similarity 0.7024 NPC92111
Intermediate Similarity 0.702 NPC56618
Intermediate Similarity 0.702 NPC121903
Intermediate Similarity 0.7019 NPC267928
Intermediate Similarity 0.7018 NPC295228
Intermediate Similarity 0.7014 NPC199277
Intermediate Similarity 0.7014 NPC295898
Intermediate Similarity 0.7014 NPC135887
Intermediate Similarity 0.7009 NPC82548
Intermediate Similarity 0.7009 NPC110151
Intermediate Similarity 0.7005 NPC149471
Intermediate Similarity 0.7005 NPC266931
Intermediate Similarity 0.7005 NPC205934
Intermediate Similarity 0.7005 NPC43787
Intermediate Similarity 0.7005 NPC271215
Intermediate Similarity 0.7 NPC292958
Intermediate Similarity 0.7 NPC478032
Intermediate Similarity 0.7 NPC473179
Intermediate Similarity 0.7 NPC176538
Intermediate Similarity 0.7 NPC477019
Remote Similarity 0.6995 NPC194040
Remote Similarity 0.6995 NPC304183
Remote Similarity 0.6986 NPC102008
Remote Similarity 0.6985 NPC326575
Remote Similarity 0.6982 NPC118121
Remote Similarity 0.6981 NPC162484
Remote Similarity 0.6979 NPC84508
Remote Similarity 0.6978 NPC252251
Remote Similarity 0.6977 NPC174672
Remote Similarity 0.6977 NPC174758
Remote Similarity 0.6976 NPC76748
Remote Similarity 0.6974 NPC33064
Remote Similarity 0.6971 NPC70259
Remote Similarity 0.6968 NPC472099
Remote Similarity 0.6967 NPC476044
Remote Similarity 0.6967 NPC232727
Remote Similarity 0.6967 NPC98685
Remote Similarity 0.6959 NPC48353
Remote Similarity 0.6959 NPC159319
Remote Similarity 0.6955 NPC23614
Remote Similarity 0.6955 NPC473041
Remote Similarity 0.6955 NPC100079
Remote Similarity 0.6953 NPC470504
Remote Similarity 0.695 NPC232340
Remote Similarity 0.695 NPC472168
Remote Similarity 0.6948 NPC475070
Remote Similarity 0.6947 NPC95240
Remote Similarity 0.6944 NPC188420
Remote Similarity 0.6944 NPC470020
Remote Similarity 0.6941 NPC152768
Remote Similarity 0.6941 NPC170114
Remote Similarity 0.6941 NPC148183
Remote Similarity 0.6938 NPC474188
Remote Similarity 0.6935 NPC24594
Remote Similarity 0.6935 NPC472122
Remote Similarity 0.6933 NPC261251
Remote Similarity 0.6933 NPC34580
Remote Similarity 0.6933 NPC124920
Remote Similarity 0.6933 NPC304307
Remote Similarity 0.6933 NPC118559
Remote Similarity 0.6931 NPC133306
Remote Similarity 0.6927 NPC296527
Remote Similarity 0.6923 NPC131017
Remote Similarity 0.6919 NPC259545
Remote Similarity 0.6919 NPC315957
Remote Similarity 0.6916 NPC323345
Remote Similarity 0.6916 NPC470164
Remote Similarity 0.6916 NPC477531
Remote Similarity 0.6916 NPC201508
Remote Similarity 0.6913 NPC473183
Remote Similarity 0.6907 NPC47298
Remote Similarity 0.6907 NPC315214
Remote Similarity 0.6906 NPC122463
Remote Similarity 0.6904 NPC126481
Remote Similarity 0.6904 NPC477888
Remote Similarity 0.6903 NPC100547
Remote Similarity 0.6903 NPC476997
Remote Similarity 0.69 NPC473184
Remote Similarity 0.6898 NPC476116
Remote Similarity 0.6897 NPC320394
Remote Similarity 0.6895 NPC235076
Remote Similarity 0.6895 NPC470549
Remote Similarity 0.6892 NPC174049
Remote Similarity 0.6889 NPC214142
Remote Similarity 0.6888 NPC109447
Remote Similarity 0.6886 NPC321592

Drug Structure

External Identifiers

TTD   DNAP001692
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5746640
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  522.13
ALogP  0.5114
MLogP  3.88
XLogP  8.325
HDA  3
HBD  1
Rotatable Bonds  14
TPSA  45.59
RO5 Violation  1