U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C111H149N27O28
Molecular Weight 2309.5349
Optical Activity UNSPECIFIED
Defined Stereocenters 17 / 17
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of EDRATIDE

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC5=CNC6=C5C=CC=C6)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CNC8=C7C=CC=C8)NC(=O)[C@H](CC9=CC=C(O)C=C9)NC(=O)[C@H](CC%10=CC=C(O)C=C%10)NC(=O)CN)[C@@H](C)CC)C(=O)NCC(O)=O

InChI

InChIKey=VXXZQHUWZSRPAM-CDJUQFLLSA-N
InChI=1S/C111H149N27O28/c1-5-59(3)94(107(163)123-57-93(150)151)135-103(159)82(49-64-53-119-72-22-11-8-19-69(64)72)131-99(155)77(38-41-92(148)149)127-98(154)76(37-40-91(146)147)125-89(144)55-121-96(152)74(24-13-14-42-112)124-90(145)56-122-106(162)85-26-16-44-137(85)110(166)86-27-17-45-138(86)109(165)78(36-39-87(114)142)129-97(153)75(25-15-43-117-111(115)116)128-108(164)95(60(4)6-2)136-104(160)83(50-65-54-120-73-23-12-9-20-70(65)73)133-105(161)84(58-139)134-102(158)81(48-63-52-118-71-21-10-7-18-68(63)71)132-101(157)80(47-62-30-34-67(141)35-31-62)130-100(156)79(126-88(143)51-113)46-61-28-32-66(140)33-29-61/h7-12,18-23,28-35,52-54,59-60,74-86,94-95,118-120,139-141H,5-6,13-17,24-27,36-51,55-58,112-113H2,1-4H3,(H2,114,142)(H,121,152)(H,122,162)(H,123,163)(H,124,145)(H,125,144)(H,126,143)(H,127,154)(H,128,164)(H,129,153)(H,130,156)(H,131,155)(H,132,157)(H,133,161)(H,134,158)(H,135,159)(H,136,160)(H,146,147)(H,148,149)(H,150,151)(H4,115,116,117)/t59-,60-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,94-,95-/m0/s1

HIDE SMILES / InChI

Molecular Formula C111H149N27O28
Molecular Weight 2309.5349
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 17 / 17
E/Z Centers 9
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 16:19:35 UTC 2023
Edited
by admin
on Fri Dec 15 16:19:35 UTC 2023
Record UNII
38PLP07BKC
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
EDRATIDE
INN   USAN  
INN   USAN  
Official Name English
TV-4710
Code English
edratide [INN]
Common Name English
EDRATIDE [USAN]
Common Name English
L-GLYCYL-L-TYROSYL- L-TYROSYL- L-TRYPTOPHYL-L-SERYL-L-TRYPTOPHYL-L-ISOLEUCYL-L-ARGINYL-L-GLUTAMINYL-L-PROLYL-L-PROLYL-L-GLYCYL-L-LYSYL-L-GLYCYL-L-GLUTAMYL-L-GLUTAMYL-L-TRYPTOPHYL-L-ISOLEUCYL-L-GLYCINE
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C308
Created by admin on Fri Dec 15 16:19:35 UTC 2023 , Edited by admin on Fri Dec 15 16:19:35 UTC 2023
Code System Code Type Description
NCI_THESAURUS
C74206
Created by admin on Fri Dec 15 16:19:35 UTC 2023 , Edited by admin on Fri Dec 15 16:19:35 UTC 2023
PRIMARY
ChEMBL
CHEMBL2107743
Created by admin on Fri Dec 15 16:19:35 UTC 2023 , Edited by admin on Fri Dec 15 16:19:35 UTC 2023
PRIMARY
CAS
433922-67-9
Created by admin on Fri Dec 15 16:19:35 UTC 2023 , Edited by admin on Fri Dec 15 16:19:35 UTC 2023
PRIMARY
USAN
QQ-80
Created by admin on Fri Dec 15 16:19:35 UTC 2023 , Edited by admin on Fri Dec 15 16:19:35 UTC 2023
PRIMARY
EPA CompTox
DTXSID60195840
Created by admin on Fri Dec 15 16:19:35 UTC 2023 , Edited by admin on Fri Dec 15 16:19:35 UTC 2023
PRIMARY
FDA UNII
38PLP07BKC
Created by admin on Fri Dec 15 16:19:35 UTC 2023 , Edited by admin on Fri Dec 15 16:19:35 UTC 2023
PRIMARY
DRUG BANK
DB15272
Created by admin on Fri Dec 15 16:19:35 UTC 2023 , Edited by admin on Fri Dec 15 16:19:35 UTC 2023
PRIMARY
INN
8335
Created by admin on Fri Dec 15 16:19:35 UTC 2023 , Edited by admin on Fri Dec 15 16:19:35 UTC 2023
PRIMARY
MESH
C516151
Created by admin on Fri Dec 15 16:19:35 UTC 2023 , Edited by admin on Fri Dec 15 16:19:35 UTC 2023
PRIMARY
PUBCHEM
16214485
Created by admin on Fri Dec 15 16:19:35 UTC 2023 , Edited by admin on Fri Dec 15 16:19:35 UTC 2023
PRIMARY
Related Record Type Details
TARGET->INHIBITOR OF EXPRESSION
TARGET->INHIBITOR OF EXPRESSION
TARGET->INHIBITOR OF EXPRESSION
TARGET->INHIBITOR OF EXPRESSION
TARGET->INHIBITOR OF EXPRESSION
TARGET->INHIBITOR OF EXPRESSION
TARGET->INHIBITOR OF EXPRESSION
Related Record Type Details
ACTIVE MOIETY