Drug Information

Drug ID:  NPD6590
Drug Name:  BAY-Y-1015
Molecular Formula:  C26H30N2O4S
Canonical SMILES:  OC(=NS(=O)(=O)C)[C@@H](c1ccc(cc1)OCc1ccc2c(n1)cccc2)C1CCCCCC1
Standard InCHI:  InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29)/t25-/m1/s1
Standard InCHIKey:  YAWBFCPZMALJCE-RUZDIDTESA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6590

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 0.8222 NPC312872
Intermediate Similarity 0.8218 NPC26850
Intermediate Similarity 0.8132 NPC283152
Intermediate Similarity 0.8046 NPC26872
Intermediate Similarity 0.8034 NPC118511
Intermediate Similarity 0.788 NPC288943
Intermediate Similarity 0.7831 NPC204385
Intermediate Similarity 0.7819 NPC62069
Intermediate Similarity 0.7807 NPC206201
Intermediate Similarity 0.7789 NPC66083
Intermediate Similarity 0.7778 NPC42591
Intermediate Similarity 0.7778 NPC177404
Intermediate Similarity 0.7711 NPC470931
Intermediate Similarity 0.7688 NPC223427
Intermediate Similarity 0.768 NPC79293
Intermediate Similarity 0.768 NPC279401
Intermediate Similarity 0.7677 NPC470586
Intermediate Similarity 0.765 NPC165349
Intermediate Similarity 0.765 NPC274291
Intermediate Similarity 0.765 NPC329708
Intermediate Similarity 0.765 NPC264166
Intermediate Similarity 0.765 NPC118832
Intermediate Similarity 0.765 NPC47059
Intermediate Similarity 0.7638 NPC475085
Intermediate Similarity 0.7638 NPC475112
Intermediate Similarity 0.7638 NPC291535
Intermediate Similarity 0.7624 NPC475910
Intermediate Similarity 0.7614 NPC72211
Intermediate Similarity 0.7612 NPC476106
Intermediate Similarity 0.7586 NPC469589
Intermediate Similarity 0.7576 NPC128823
Intermediate Similarity 0.7566 NPC168486
Intermediate Similarity 0.7566 NPC222592
Intermediate Similarity 0.7565 NPC110741
Intermediate Similarity 0.7563 NPC243834
Intermediate Similarity 0.7563 NPC70956
Intermediate Similarity 0.7562 NPC164374
Intermediate Similarity 0.7562 NPC137929
Intermediate Similarity 0.7539 NPC320394
Intermediate Similarity 0.7538 NPC280964
Intermediate Similarity 0.7538 NPC329747
Intermediate Similarity 0.7538 NPC141915
Intermediate Similarity 0.7538 NPC114335
Intermediate Similarity 0.7538 NPC11017
Intermediate Similarity 0.7526 NPC118776
Intermediate Similarity 0.7525 NPC472111
Intermediate Similarity 0.7514 NPC44161
Intermediate Similarity 0.7513 NPC472168
Intermediate Similarity 0.7513 NPC70259
Intermediate Similarity 0.7512 NPC475774
Intermediate Similarity 0.7487 NPC469390
Intermediate Similarity 0.7475 NPC470930
Intermediate Similarity 0.7474 NPC478032
Intermediate Similarity 0.7474 NPC242928
Intermediate Similarity 0.7463 NPC219664
Intermediate Similarity 0.7463 NPC66815
Intermediate Similarity 0.7462 NPC43787
Intermediate Similarity 0.7462 NPC205934
Intermediate Similarity 0.746 NPC211997
Intermediate Similarity 0.7449 NPC195268
Intermediate Similarity 0.7449 NPC133140
Intermediate Similarity 0.744 NPC469592
Intermediate Similarity 0.744 NPC471080
Intermediate Similarity 0.7438 NPC304183
Intermediate Similarity 0.7435 NPC474798
Intermediate Similarity 0.7426 NPC469440
Intermediate Similarity 0.7426 NPC162484
Intermediate Similarity 0.7415 NPC209769
Intermediate Similarity 0.7413 NPC267423
Intermediate Similarity 0.7413 NPC476044
Intermediate Similarity 0.7411 NPC475190
Intermediate Similarity 0.7407 NPC473432
Intermediate Similarity 0.7407 NPC134586
Intermediate Similarity 0.7391 NPC203168
Intermediate Similarity 0.7387 NPC267928
Intermediate Similarity 0.7381 NPC469594
Intermediate Similarity 0.7379 NPC199667
Intermediate Similarity 0.7371 NPC61350
Intermediate Similarity 0.7358 NPC84478
Intermediate Similarity 0.7346 NPC473179
Intermediate Similarity 0.733 NPC473181
Intermediate Similarity 0.7313 NPC18487
Intermediate Similarity 0.7313 NPC476582
Intermediate Similarity 0.7313 NPC476578
Intermediate Similarity 0.7313 NPC4071
Intermediate Similarity 0.7308 NPC48353
Intermediate Similarity 0.7304 NPC285558
Intermediate Similarity 0.7287 NPC477888
Intermediate Similarity 0.7282 NPC314573
Intermediate Similarity 0.7277 NPC329793
Intermediate Similarity 0.7277 NPC477532
Intermediate Similarity 0.7235 NPC476997
Intermediate Similarity 0.7233 NPC193777
Intermediate Similarity 0.7232 NPC60553
Intermediate Similarity 0.723 NPC132642
Intermediate Similarity 0.7225 NPC112206
Intermediate Similarity 0.7225 NPC264176
Intermediate Similarity 0.7225 NPC202605
Intermediate Similarity 0.7222 NPC200888
Intermediate Similarity 0.722 NPC16452
Intermediate Similarity 0.722 NPC476581
Intermediate Similarity 0.722 NPC36229
Intermediate Similarity 0.7216 NPC176127
Intermediate Similarity 0.7212 NPC290689
Intermediate Similarity 0.7206 NPC199277
Intermediate Similarity 0.7206 NPC135887
Intermediate Similarity 0.7202 NPC476996
Intermediate Similarity 0.7202 NPC476998
Intermediate Similarity 0.72 NPC131017
Intermediate Similarity 0.7192 NPC19872
Intermediate Similarity 0.7192 NPC234197
Intermediate Similarity 0.719 NPC478074
Intermediate Similarity 0.719 NPC266931
Intermediate Similarity 0.7184 NPC474145
Intermediate Similarity 0.7184 NPC475841
Intermediate Similarity 0.7176 NPC473449
Intermediate Similarity 0.7171 NPC476138
Intermediate Similarity 0.7171 NPC245816
Intermediate Similarity 0.7164 NPC473053
Intermediate Similarity 0.7163 NPC280272
Intermediate Similarity 0.7163 NPC201697
Intermediate Similarity 0.7156 NPC476994
Intermediate Similarity 0.715 NPC307963
Intermediate Similarity 0.715 NPC230403
Intermediate Similarity 0.7143 NPC473180
Intermediate Similarity 0.7143 NPC94157
Intermediate Similarity 0.7136 NPC473822
Intermediate Similarity 0.7136 NPC470500
Intermediate Similarity 0.7129 NPC471304
Intermediate Similarity 0.7115 NPC287208
Intermediate Similarity 0.711 NPC473185
Intermediate Similarity 0.7109 NPC476287
Intermediate Similarity 0.7107 NPC194040
Intermediate Similarity 0.7103 NPC213530
Intermediate Similarity 0.7103 NPC193267
Intermediate Similarity 0.7079 NPC251090
Intermediate Similarity 0.7078 NPC252251
Intermediate Similarity 0.7074 NPC159319
Intermediate Similarity 0.7073 NPC31930
Intermediate Similarity 0.7073 NPC232727
Intermediate Similarity 0.707 NPC477533
Intermediate Similarity 0.7068 NPC158129
Intermediate Similarity 0.7067 NPC313189
Intermediate Similarity 0.7062 NPC26679
Intermediate Similarity 0.7062 NPC472098
Intermediate Similarity 0.7059 NPC287437
Intermediate Similarity 0.7056 NPC94943
Intermediate Similarity 0.7056 NPC473041
Intermediate Similarity 0.7053 NPC1527
Intermediate Similarity 0.7048 NPC123976
Intermediate Similarity 0.7048 NPC11464
Intermediate Similarity 0.7048 NPC167860
Intermediate Similarity 0.7047 NPC194724
Intermediate Similarity 0.7047 NPC56618
Intermediate Similarity 0.7047 NPC150048
Intermediate Similarity 0.7047 NPC203754
Intermediate Similarity 0.7042 NPC288349
Intermediate Similarity 0.7039 NPC295898
Intermediate Similarity 0.7024 NPC477019
Intermediate Similarity 0.7021 NPC315214
Intermediate Similarity 0.7021 NPC47298
Intermediate Similarity 0.7016 NPC126481
Intermediate Similarity 0.7016 NPC473764
Intermediate Similarity 0.7016 NPC314940
Intermediate Similarity 0.7014 NPC475253
Intermediate Similarity 0.7014 NPC477531
Intermediate Similarity 0.7011 NPC153769
Intermediate Similarity 0.7005 NPC190007
Intermediate Similarity 0.7 NPC470403
Intermediate Similarity 0.7 NPC470404
Intermediate Similarity 0.7 NPC76748
Intermediate Similarity 0.7 NPC470394
Intermediate Similarity 0.7 NPC174758
Remote Similarity 0.6991 NPC225279
Remote Similarity 0.6991 NPC475844
Remote Similarity 0.699 NPC144114
Remote Similarity 0.699 NPC219963
Remote Similarity 0.6986 NPC474595
Remote Similarity 0.6984 NPC32028
Remote Similarity 0.6981 NPC202768
Remote Similarity 0.6981 NPC53069
Remote Similarity 0.6981 NPC296482
Remote Similarity 0.698 NPC289786
Remote Similarity 0.6977 NPC303658
Remote Similarity 0.6974 NPC72980
Remote Similarity 0.6968 NPC209174
Remote Similarity 0.6967 NPC470020
Remote Similarity 0.6965 NPC92111
Remote Similarity 0.6963 NPC8022
Remote Similarity 0.6963 NPC470799
Remote Similarity 0.6959 NPC198503
Remote Similarity 0.6954 NPC212535
Remote Similarity 0.6951 NPC180504
Remote Similarity 0.6951 NPC473105
Remote Similarity 0.6951 NPC473182
Remote Similarity 0.695 NPC296527
Remote Similarity 0.6944 NPC148409
Remote Similarity 0.6942 NPC249040
Remote Similarity 0.6942 NPC176538
Remote Similarity 0.6938 NPC323345

Drug Structure

External Identifiers

TTD   DIB003809
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  466.19
ALogP  -2.2848
MLogP  3.55
XLogP  7.747
HDA  5
HBD  1
Rotatable Bonds  9
TPSA  97.23
RO5 Violation  1