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

Details

Stereochemistry ABSOLUTE
Molecular Formula C128H194N40O28S2
Molecular Weight 2805.291
Optical Activity UNSPECIFIED
Defined Stereocenters 22 / 22
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DELTIBANT

SMILES

CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CS[C@@H]2CC(=O)N(CCCCCCN3C(=O)C[C@H](SC[C@H](NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H]6CCCN6C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCNC(N)=N)C(=O)N[C@H](CC7=CC=CC=C7)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C3=O)C2=O)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)CNC(=O)[C@@H]9C[C@@H](O)CN9C(=O)[C@@H]%10CCCN%10C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

InChI

InChIKey=JKUYFMHGTOPVMR-WQVVEKGHSA-N
InChI=1S/C128H194N40O28S2/c1-71(2)55-85(105(177)155-83(121(193)194)41-25-49-147-127(139)140)157-109(181)89(59-75-33-15-9-16-34-75)159-111(183)91(161-107(179)87(57-73-29-11-7-12-30-73)151-99(171)65-149-113(185)95-61-77(169)67-167(95)117(189)93-43-27-53-163(93)115(187)81(39-23-47-145-125(135)136)153-103(175)79(129)37-21-45-143-123(131)132)69-197-97-63-101(173)165(119(97)191)51-19-5-6-20-52-166-102(174)64-98(120(166)192)198-70-92(112(184)160-90(60-76-35-17-10-18-36-76)110(182)158-86(56-72(3)4)106(178)156-84(122(195)196)42-26-50-148-128(141)142)162-108(180)88(58-74-31-13-8-14-32-74)152-100(172)66-150-114(186)96-62-78(170)68-168(96)118(190)94-44-28-54-164(94)116(188)82(40-24-48-146-126(137)138)154-104(176)80(130)38-22-46-144-124(133)134/h7-18,29-36,71-72,77-98,169-170H,5-6,19-28,37-70,129-130H2,1-4H3,(H,149,185)(H,150,186)(H,151,171)(H,152,172)(H,153,175)(H,154,176)(H,155,177)(H,156,178)(H,157,181)(H,158,182)(H,159,183)(H,160,184)(H,161,179)(H,162,180)(H,193,194)(H,195,196)(H4,131,132,143)(H4,133,134,144)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)/t77-,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89-,90-,91+,92+,93+,94+,95+,96+,97-,98+/m1/s1

HIDE SMILES / InChI

Molecular Formula C128H194N40O28S2
Molecular Weight 2805.291
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 22 / 22
E/Z Centers 7
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 01:26:47 UTC 2023
Edited
by admin
on Sat Dec 16 01:26:47 UTC 2023
Record UNII
6151J4V7VX
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DELTIBANT
INN   MI   USAN   WHO-DD  
INN   USAN  
Official Name English
D-ARGINYL-L-ARGINYL-L-PROLYL-TRANS-4-HYDROXY-L-PROLYLGYLCYL-L-PHENYLALANYL-L-CYSTEINYL-D-PHENYLALANYL-L-LEUCYL-L-ARGININE, 7,7'-BIS(SULFIDE) WITH (2R,2'S)-N,N'-HEXAMETHYLENEBIS(2-MERCAPTOSUCCINIMIDE)
Common Name English
deltibant [INN]
Common Name English
Deltibant [WHO-DD]
Common Name English
DELTIBANT [USAN]
Common Name English
DELTIBANT [MI]
Common Name English
Code System Code Type Description
INN
7484
Created by admin on Sat Dec 16 01:26:47 UTC 2023 , Edited by admin on Sat Dec 16 01:26:47 UTC 2023
PRIMARY
CAS
140661-97-8
Created by admin on Sat Dec 16 01:26:47 UTC 2023 , Edited by admin on Sat Dec 16 01:26:47 UTC 2023
PRIMARY
PUBCHEM
70697628
Created by admin on Sat Dec 16 01:26:47 UTC 2023 , Edited by admin on Sat Dec 16 01:26:47 UTC 2023
PRIMARY
MESH
C071326
Created by admin on Sat Dec 16 01:26:47 UTC 2023 , Edited by admin on Sat Dec 16 01:26:47 UTC 2023
PRIMARY
EVMPD
SUB06960MIG
Created by admin on Sat Dec 16 01:26:47 UTC 2023 , Edited by admin on Sat Dec 16 01:26:47 UTC 2023
PRIMARY
FDA UNII
6151J4V7VX
Created by admin on Sat Dec 16 01:26:47 UTC 2023 , Edited by admin on Sat Dec 16 01:26:47 UTC 2023
PRIMARY
NCI_THESAURUS
C166885
Created by admin on Sat Dec 16 01:26:47 UTC 2023 , Edited by admin on Sat Dec 16 01:26:47 UTC 2023
PRIMARY
ChEMBL
CHEMBL2103953
Created by admin on Sat Dec 16 01:26:47 UTC 2023 , Edited by admin on Sat Dec 16 01:26:47 UTC 2023
PRIMARY
CAS
207511-94-2
Created by admin on Sat Dec 16 01:26:47 UTC 2023 , Edited by admin on Sat Dec 16 01:26:47 UTC 2023
NON-SPECIFIC STEREOCHEMISTRY
SMS_ID
100000083689
Created by admin on Sat Dec 16 01:26:47 UTC 2023 , Edited by admin on Sat Dec 16 01:26:47 UTC 2023
PRIMARY
MERCK INDEX
m1037
Created by admin on Sat Dec 16 01:26:47 UTC 2023 , Edited by admin on Sat Dec 16 01:26:47 UTC 2023
PRIMARY Merck Index
USAN
HH-11
Created by admin on Sat Dec 16 01:26:47 UTC 2023 , Edited by admin on Sat Dec 16 01:26:47 UTC 2023
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT
TARGET -> INHIBITOR
Related Record Type Details
ACTIVE MOIETY