Drug Information

Drug ID:  NPD6479
Drug Name:  BAY-Y-5959
Molecular Formula:  C26H24N4O2
Canonical SMILES:  N#CC1=C(C)NC(=C([C@@H]1c1cccc2c1cc(cn2)c1ccccc1)C(=O)OC(C)C)N
Standard InCHI:  InChI=1S/C26H24N4O2/c1-15(2)32-26(31)24-23(21(13-27)16(3)30-25(24)28)19-10-7-11-22-20(19)12-18(14-29-22)17-8-5-4-6-9-17/h4-12,14-15,23,30H,28H2,1-3H3/t23-/m1/s1
Standard InCHIKey:  PHJVBZVDUNTGNR-HSZRJFAPSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6479

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 0.7684 NPC213468
Intermediate Similarity 0.7681 NPC234078
Intermediate Similarity 0.7681 NPC221100
Intermediate Similarity 0.7626 NPC19692
Intermediate Similarity 0.7626 NPC220151
Intermediate Similarity 0.7598 NPC238457
Intermediate Similarity 0.7588 NPC245916
Intermediate Similarity 0.7537 NPC476874
Intermediate Similarity 0.7462 NPC63199
Intermediate Similarity 0.7462 NPC111602
Intermediate Similarity 0.7462 NPC196251
Intermediate Similarity 0.7462 NPC102338
Intermediate Similarity 0.7438 NPC294909
Intermediate Similarity 0.7438 NPC128265
Intermediate Similarity 0.7438 NPC199851
Intermediate Similarity 0.7438 NPC254240
Intermediate Similarity 0.7438 NPC312870
Intermediate Similarity 0.7436 NPC467063
Intermediate Similarity 0.7381 NPC318299
Intermediate Similarity 0.7374 NPC321708
Intermediate Similarity 0.7373 NPC472762
Intermediate Similarity 0.7371 NPC281049
Intermediate Similarity 0.7368 NPC123839
Intermediate Similarity 0.736 NPC235684
Intermediate Similarity 0.7358 NPC145885
Intermediate Similarity 0.7358 NPC14113
Intermediate Similarity 0.7358 NPC84827
Intermediate Similarity 0.735 NPC55493
Intermediate Similarity 0.7346 NPC317752
Intermediate Similarity 0.734 NPC67288
Intermediate Similarity 0.7337 NPC95783
Intermediate Similarity 0.7321 NPC478158
Intermediate Similarity 0.7316 NPC78020
Intermediate Similarity 0.7306 NPC267885
Intermediate Similarity 0.73 NPC138370
Intermediate Similarity 0.7295 NPC327592
Intermediate Similarity 0.7282 NPC193761
Intermediate Similarity 0.7273 NPC266249
Intermediate Similarity 0.7268 NPC81654
Intermediate Similarity 0.7268 NPC79129
Intermediate Similarity 0.7268 NPC249150
Intermediate Similarity 0.7268 NPC195461
Intermediate Similarity 0.7268 NPC49196
Intermediate Similarity 0.7268 NPC313985
Intermediate Similarity 0.7264 NPC54744
Intermediate Similarity 0.7264 NPC472113
Intermediate Similarity 0.726 NPC317373
Intermediate Similarity 0.7254 NPC149155
Intermediate Similarity 0.7254 NPC203468
Intermediate Similarity 0.7254 NPC110500
Intermediate Similarity 0.725 NPC472112
Intermediate Similarity 0.725 NPC314333
Intermediate Similarity 0.7249 NPC311276
Intermediate Similarity 0.7231 NPC248041
Intermediate Similarity 0.7231 NPC126709
Intermediate Similarity 0.723 NPC478157
Intermediate Similarity 0.7225 NPC63751
Intermediate Similarity 0.7225 NPC474905
Intermediate Similarity 0.7222 NPC280290
Intermediate Similarity 0.722 NPC74413
Intermediate Similarity 0.7217 NPC118940
Intermediate Similarity 0.7192 NPC181502
Intermediate Similarity 0.7192 NPC85066
Intermediate Similarity 0.7186 NPC315555
Intermediate Similarity 0.7186 NPC62749
Intermediate Similarity 0.7186 NPC66210
Intermediate Similarity 0.7184 NPC214428
Intermediate Similarity 0.7179 NPC14325
Intermediate Similarity 0.7179 NPC28848
Intermediate Similarity 0.7179 NPC68354
Intermediate Similarity 0.7179 NPC151939
Intermediate Similarity 0.7178 NPC472292
Intermediate Similarity 0.7173 NPC49954
Intermediate Similarity 0.7173 NPC474561
Intermediate Similarity 0.7172 NPC472119
Intermediate Similarity 0.7172 NPC258480
Intermediate Similarity 0.7171 NPC50503
Intermediate Similarity 0.7169 NPC235885
Intermediate Similarity 0.7165 NPC469938
Intermediate Similarity 0.7165 NPC293216
Intermediate Similarity 0.7165 NPC37423
Intermediate Similarity 0.7165 NPC275305
Intermediate Similarity 0.7164 NPC329858
Intermediate Similarity 0.7157 NPC472293
Intermediate Similarity 0.7157 NPC71037
Intermediate Similarity 0.715 NPC300183
Intermediate Similarity 0.7143 NPC283219
Intermediate Similarity 0.7143 NPC176199
Intermediate Similarity 0.7143 NPC55772
Intermediate Similarity 0.7143 NPC215795
Intermediate Similarity 0.7136 NPC282103
Intermediate Similarity 0.7136 NPC472297
Intermediate Similarity 0.7136 NPC472296
Intermediate Similarity 0.7136 NPC79062
Intermediate Similarity 0.7136 NPC472107
Intermediate Similarity 0.7135 NPC201700
Intermediate Similarity 0.7129 NPC472097
Intermediate Similarity 0.7122 NPC227582
Intermediate Similarity 0.7121 NPC469358
Intermediate Similarity 0.7115 NPC162730
Intermediate Similarity 0.7115 NPC474116
Intermediate Similarity 0.7115 NPC328318
Intermediate Similarity 0.7115 NPC260900
Intermediate Similarity 0.7115 NPC328596
Intermediate Similarity 0.7114 NPC175474
Intermediate Similarity 0.711 NPC2395
Intermediate Similarity 0.7107 NPC300688
Intermediate Similarity 0.7107 NPC469896
Intermediate Similarity 0.71 NPC94752
Intermediate Similarity 0.7098 NPC194411
Intermediate Similarity 0.7094 NPC216550
Intermediate Similarity 0.7094 NPC47190
Intermediate Similarity 0.7092 NPC59269
Intermediate Similarity 0.709 NPC318065
Intermediate Similarity 0.709 NPC206819
Intermediate Similarity 0.709 NPC56765
Intermediate Similarity 0.7085 NPC228835
Intermediate Similarity 0.7081 NPC98715
Intermediate Similarity 0.7081 NPC476115
Intermediate Similarity 0.7074 NPC51054
Intermediate Similarity 0.7073 NPC11445
Intermediate Similarity 0.707 NPC313640
Intermediate Similarity 0.707 NPC477979
Intermediate Similarity 0.7062 NPC477065
Intermediate Similarity 0.7062 NPC323927
Intermediate Similarity 0.7059 NPC247735
Intermediate Similarity 0.7059 NPC472210
Intermediate Similarity 0.7059 NPC103230
Intermediate Similarity 0.7059 NPC269886
Intermediate Similarity 0.7059 NPC472295
Intermediate Similarity 0.7059 NPC81802
Intermediate Similarity 0.7056 NPC153980
Intermediate Similarity 0.7056 NPC6865
Intermediate Similarity 0.7054 NPC49547
Intermediate Similarity 0.7053 NPC241024
Intermediate Similarity 0.7053 NPC81535
Intermediate Similarity 0.7048 NPC473376
Intermediate Similarity 0.7045 NPC64216
Intermediate Similarity 0.7044 NPC117244
Intermediate Similarity 0.7044 NPC473763
Intermediate Similarity 0.7042 NPC470020
Intermediate Similarity 0.7041 NPC84347
Intermediate Similarity 0.7041 NPC150048
Intermediate Similarity 0.7041 NPC203754
Intermediate Similarity 0.7039 NPC167710
Intermediate Similarity 0.7037 NPC471192
Intermediate Similarity 0.7037 NPC36405
Intermediate Similarity 0.7037 NPC286427
Intermediate Similarity 0.7037 NPC469762
Intermediate Similarity 0.7035 NPC472104
Intermediate Similarity 0.7035 NPC143533
Intermediate Similarity 0.7031 NPC477975
Intermediate Similarity 0.7028 NPC127677
Intermediate Similarity 0.7028 NPC258062
Intermediate Similarity 0.7027 NPC74575
Intermediate Similarity 0.7026 NPC477976
Intermediate Similarity 0.7024 NPC195239
Intermediate Similarity 0.7024 NPC157828
Intermediate Similarity 0.7019 NPC252338
Intermediate Similarity 0.7016 NPC282231
Intermediate Similarity 0.7014 NPC277350
Intermediate Similarity 0.7014 NPC125597
Intermediate Similarity 0.7009 NPC72956
Intermediate Similarity 0.7005 NPC237188
Intermediate Similarity 0.7005 NPC34837
Intermediate Similarity 0.7005 NPC469727
Intermediate Similarity 0.7005 NPC474916
Intermediate Similarity 0.7005 NPC52557
Intermediate Similarity 0.7005 NPC284775
Intermediate Similarity 0.7005 NPC111275
Intermediate Similarity 0.7005 NPC157583
Intermediate Similarity 0.7 NPC284678
Intermediate Similarity 0.7 NPC314102
Intermediate Similarity 0.7 NPC251722
Intermediate Similarity 0.7 NPC41257
Remote Similarity 0.6996 NPC56109
Remote Similarity 0.6996 NPC191382
Remote Similarity 0.6995 NPC160105
Remote Similarity 0.6995 NPC54988
Remote Similarity 0.6995 NPC284102
Remote Similarity 0.6985 NPC191415
Remote Similarity 0.6985 NPC470677
Remote Similarity 0.6984 NPC469785
Remote Similarity 0.6982 NPC24370
Remote Similarity 0.6982 NPC319232
Remote Similarity 0.6982 NPC470018
Remote Similarity 0.6981 NPC225821
Remote Similarity 0.6981 NPC46225
Remote Similarity 0.698 NPC472323
Remote Similarity 0.6979 NPC40779
Remote Similarity 0.6978 NPC89987
Remote Similarity 0.6977 NPC207020
Remote Similarity 0.6977 NPC75634
Remote Similarity 0.6976 NPC267343
Remote Similarity 0.6976 NPC198673
Remote Similarity 0.6972 NPC82070
Remote Similarity 0.6968 NPC259644
Remote Similarity 0.6968 NPC469763
Remote Similarity 0.6968 NPC25008
Remote Similarity 0.6968 NPC469786

Drug Structure

External Identifiers

TTD   DIB002044
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  424.19
ALogP  -0.5621
MLogP  3.66
XLogP  7.172
HDA  6
HBD  2
Rotatable Bonds  9
TPSA  101.03
RO5 Violation  1