Drug Information

Drug ID:  NPD7482
Drug Name:  Epelsiban Besylate
Molecular Formula:  C30H38N4O4.C6H6O3S
Canonical SMILES:  OS(=O)(=O)c1ccccc1.CC[C@@H]([C@@H]1C(=N[C@@H](C(=O)N1[C@H](c1ccc(nc1C)C)C(=O)N1CCOCC1)C1Cc2c(C1)cccc2)O)C
Standard InCHI:  InChI=1S/C30H38N4O4.C6H6O3S/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33;7-10(8,9)6-4-2-1-3-5-6/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35);1-5H,(H,7,8,9)/t18-,25+,26+,27+;/m0./s1
Standard InCHIKey:  BEWUOCYETMDWGE-FKDQZALLSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7482

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 0.773 NPC478077
Intermediate Similarity 0.7663 NPC143533
Intermediate Similarity 0.766 NPC117244
Intermediate Similarity 0.766 NPC473763
Intermediate Similarity 0.7571 NPC194881
Intermediate Similarity 0.7554 NPC91179
Intermediate Similarity 0.7527 NPC228835
Intermediate Similarity 0.7473 NPC161861
Intermediate Similarity 0.7459 NPC15840
Intermediate Similarity 0.7448 NPC289299
Intermediate Similarity 0.7448 NPC57994
Intermediate Similarity 0.7446 NPC14325
Intermediate Similarity 0.7446 NPC28848
Intermediate Similarity 0.7409 NPC472116
Intermediate Similarity 0.7377 NPC477976
Intermediate Similarity 0.7354 NPC66210
Intermediate Similarity 0.7354 NPC94752
Intermediate Similarity 0.734 NPC472119
Intermediate Similarity 0.734 NPC258480
Intermediate Similarity 0.7316 NPC472323
Intermediate Similarity 0.7312 NPC11126
Intermediate Similarity 0.7302 NPC472107
Intermediate Similarity 0.7302 NPC79062
Intermediate Similarity 0.7292 NPC129909
Intermediate Similarity 0.7282 NPC469736
Intermediate Similarity 0.7282 NPC281049
Intermediate Similarity 0.7277 NPC175474
Intermediate Similarity 0.7249 NPC470003
Intermediate Similarity 0.7238 NPC271797
Intermediate Similarity 0.7238 NPC21174
Intermediate Similarity 0.7225 NPC155444
Intermediate Similarity 0.7225 NPC17059
Intermediate Similarity 0.7217 NPC191382
Intermediate Similarity 0.7217 NPC56109
Intermediate Similarity 0.7204 NPC24594
Intermediate Similarity 0.7204 NPC472122
Intermediate Similarity 0.7173 NPC311858
Intermediate Similarity 0.7166 NPC326575
Intermediate Similarity 0.7165 NPC472113
Intermediate Similarity 0.7163 NPC313804
Intermediate Similarity 0.7163 NPC315804
Intermediate Similarity 0.7151 NPC469938
Intermediate Similarity 0.715 NPC472112
Intermediate Similarity 0.7143 NPC113626
Intermediate Similarity 0.7143 NPC253987
Intermediate Similarity 0.7143 NPC478158
Intermediate Similarity 0.7113 NPC243716
Intermediate Similarity 0.7113 NPC472097
Intermediate Similarity 0.7111 NPC104345
Intermediate Similarity 0.7105 NPC470205
Intermediate Similarity 0.7104 NPC477975
Intermediate Similarity 0.7098 NPC213629
Intermediate Similarity 0.709 NPC469896
Intermediate Similarity 0.709 NPC472105
Intermediate Similarity 0.709 NPC187827
Intermediate Similarity 0.7089 NPC186351
Intermediate Similarity 0.7085 NPC79129
Intermediate Similarity 0.7085 NPC249150
Intermediate Similarity 0.7085 NPC49196
Intermediate Similarity 0.7085 NPC195461
Intermediate Similarity 0.7085 NPC313985
Intermediate Similarity 0.7085 NPC81654
Intermediate Similarity 0.7074 NPC234987
Intermediate Similarity 0.7071 NPC52557
Intermediate Similarity 0.7053 NPC478157
Intermediate Similarity 0.7044 NPC54420
Intermediate Similarity 0.7039 NPC281094
Intermediate Similarity 0.7037 NPC219336
Intermediate Similarity 0.7037 NPC133261
Intermediate Similarity 0.7037 NPC248462
Intermediate Similarity 0.7035 NPC313421
Intermediate Similarity 0.7035 NPC192674
Intermediate Similarity 0.7033 NPC81229
Intermediate Similarity 0.7033 NPC255229
Intermediate Similarity 0.7031 NPC133003
Intermediate Similarity 0.7016 NPC472108
Intermediate Similarity 0.7016 NPC159125
Intermediate Similarity 0.7016 NPC472109
Intermediate Similarity 0.7016 NPC472110
Intermediate Similarity 0.7016 NPC139291
Intermediate Similarity 0.7015 NPC143977
Intermediate Similarity 0.701 NPC61435
Intermediate Similarity 0.701 NPC102338
Intermediate Similarity 0.701 NPC111602
Intermediate Similarity 0.701 NPC63199
Intermediate Similarity 0.701 NPC196251
Intermediate Similarity 0.7005 NPC294693
Intermediate Similarity 0.7005 NPC472123
Intermediate Similarity 0.7005 NPC54744
Intermediate Similarity 0.7 NPC61011
Intermediate Similarity 0.7 NPC121327
Intermediate Similarity 0.7 NPC73994
Remote Similarity 0.6995 NPC141612
Remote Similarity 0.6995 NPC135601
Remote Similarity 0.6995 NPC17273
Remote Similarity 0.6985 NPC50503
Remote Similarity 0.6985 NPC171317
Remote Similarity 0.6984 NPC15573
Remote Similarity 0.6984 NPC217372
Remote Similarity 0.6984 NPC183662
Remote Similarity 0.6984 NPC157583
Remote Similarity 0.6979 NPC46895
Remote Similarity 0.6978 NPC80681
Remote Similarity 0.6977 NPC65408
Remote Similarity 0.6976 NPC162860
Remote Similarity 0.6973 NPC56233
Remote Similarity 0.6971 NPC20144
Remote Similarity 0.697 NPC245916
Remote Similarity 0.6952 NPC477714
Remote Similarity 0.6952 NPC174788
Remote Similarity 0.6935 NPC317430
Remote Similarity 0.6927 NPC472104
Remote Similarity 0.6923 NPC299594
Remote Similarity 0.6923 NPC317752
Remote Similarity 0.6916 NPC19170
Remote Similarity 0.6912 NPC471191
Remote Similarity 0.6912 NPC317373
Remote Similarity 0.6904 NPC471386
Remote Similarity 0.6901 NPC312942
Remote Similarity 0.6901 NPC327095
Remote Similarity 0.69 NPC473640
Remote Similarity 0.6898 NPC65080
Remote Similarity 0.6895 NPC83774
Remote Similarity 0.6895 NPC64436
Remote Similarity 0.6893 NPC470440
Remote Similarity 0.6891 NPC21429
Remote Similarity 0.6888 NPC314333
Remote Similarity 0.6881 NPC475506
Remote Similarity 0.6875 NPC471193
Remote Similarity 0.6875 NPC153980
Remote Similarity 0.6875 NPC75634
Remote Similarity 0.6875 NPC6865
Remote Similarity 0.6875 NPC318299
Remote Similarity 0.6875 NPC471194
Remote Similarity 0.6869 NPC476817
Remote Similarity 0.6869 NPC40455
Remote Similarity 0.6869 NPC64216
Remote Similarity 0.6866 NPC50997
Remote Similarity 0.6866 NPC293917
Remote Similarity 0.6866 NPC160127
Remote Similarity 0.6866 NPC100321
Remote Similarity 0.6865 NPC469541
Remote Similarity 0.6863 NPC473376
Remote Similarity 0.6863 NPC327592
Remote Similarity 0.6863 NPC314930
Remote Similarity 0.6863 NPC214827
Remote Similarity 0.6862 NPC6982
Remote Similarity 0.6857 NPC471192
Remote Similarity 0.6857 NPC470731
Remote Similarity 0.6856 NPC99939
Remote Similarity 0.6856 NPC308931
Remote Similarity 0.6852 NPC476491
Remote Similarity 0.6847 NPC328596
Remote Similarity 0.6847 NPC328318
Remote Similarity 0.6847 NPC155143
Remote Similarity 0.6834 NPC19692
Remote Similarity 0.6834 NPC220151
Remote Similarity 0.6832 NPC312870
Remote Similarity 0.6832 NPC199851
Remote Similarity 0.6832 NPC294909
Remote Similarity 0.6832 NPC128265
Remote Similarity 0.6832 NPC254240
Remote Similarity 0.6827 NPC72956
Remote Similarity 0.6825 NPC477715
Remote Similarity 0.682 NPC297862
Remote Similarity 0.6812 NPC477548
Remote Similarity 0.6809 NPC116961
Remote Similarity 0.6804 NPC165495
Remote Similarity 0.6802 NPC469470
Remote Similarity 0.6802 NPC469501
Remote Similarity 0.6793 NPC475990
Remote Similarity 0.6791 NPC475271
Remote Similarity 0.6774 NPC271734
Remote Similarity 0.6774 NPC265100
Remote Similarity 0.6774 NPC478182
Remote Similarity 0.6771 NPC12649
Remote Similarity 0.6763 NPC470280
Remote Similarity 0.6763 NPC475024
Remote Similarity 0.6761 NPC238499
Remote Similarity 0.676 NPC478186
Remote Similarity 0.6754 NPC150048
Remote Similarity 0.6754 NPC203754
Remote Similarity 0.6751 NPC255909
Remote Similarity 0.6748 NPC277350
Remote Similarity 0.6736 NPC24864
Remote Similarity 0.6733 NPC149708
Remote Similarity 0.6731 NPC223791
Remote Similarity 0.6731 NPC107077
Remote Similarity 0.6722 NPC477974
Remote Similarity 0.6719 NPC211997
Remote Similarity 0.6719 NPC237188
Remote Similarity 0.6718 NPC472294
Remote Similarity 0.6717 NPC324091
Remote Similarity 0.6717 NPC329858
Remote Similarity 0.6716 NPC300183
Remote Similarity 0.6716 NPC471944
Remote Similarity 0.6715 NPC316403
Remote Similarity 0.6714 NPC473310
Remote Similarity 0.6702 NPC114637
Remote Similarity 0.6702 NPC98187

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  518.29
ALogP  -0.8182
MLogP  3.88
XLogP  5.377
HDA  8
HBD  1
Rotatable Bonds  12
TPSA  95.33
RO5 Violation  1