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

Details

Stereochemistry ABSOLUTE
Molecular Formula C76H106N20O18S3
Molecular Weight 1683.973
Optical Activity UNSPECIFIED
Defined Stereocenters 13 / 13
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Irucalantide

SMILES

[H][C@@]12CCN1C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](CSCC4=CC5=CC(CSC[C@]([H])(NC(=O)[C@H](CCCCNC(N)=N)NC(=O)[C@H](CC6=CC=C(O)C=C6)NC2=O)C(=O)N[C@@H](C)CN[C@@H](CC7=CN=CN7)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSC5)C(N)=O)=C4)NC(C)=O

InChI

InChIKey=LTTOZAFALSJSEY-GEIPQBTESA-N
InChI=1S/C76H106N20O18S3/c1-40(2)22-53-68(107)94-58(64(78)103)36-115-33-45-23-46-25-47(24-45)35-117-38-60(72(111)85-41(3)30-83-52(28-48-31-81-39-84-48)67(106)88-51(17-18-62(77)100)66(105)90-55(29-63(101)102)70(109)89-53)95-65(104)50(12-8-9-20-82-76(79)80)87-69(108)54(26-44-13-15-49(99)16-14-44)91-74(113)61-19-21-96(61)75(114)56(27-43-10-6-5-7-11-43)92-71(110)57(32-97)93-73(112)59(37-116-34-46)86-42(4)98/h5-7,10-11,13-16,23-25,31,39-41,50-61,83,97,99H,8-9,12,17-22,26-30,32-38H2,1-4H3,(H2,77,100)(H2,78,103)(H,81,84)(H,85,111)(H,86,98)(H,87,108)(H,88,106)(H,89,109)(H,90,105)(H,91,113)(H,92,110)(H,93,112)(H,94,107)(H,95,104)(H,101,102)(H4,79,80,82)/t41-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1

HIDE SMILES / InChI

Molecular Formula C76H106N20O18S3
Molecular Weight 1683.973
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 13 / 13
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 14:28:00 UTC 2023
Edited
by admin
on Sat Dec 16 14:28:00 UTC 2023
Record UNII
OV42G2O3SQ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Irucalantide
INN  
Official Name English
irucalantide [INN]
Common Name English
L-Cysteinamide, N-acetyl-S-[[3,5-bis(mercaptomethyl)phenyl]methyl]-L-cysteinyl-L-seryl-L-phenylalanyl-(2S)-2-azetidinecarbonyl-L-tyrosyl-N6-(aminoiminomethyl)-L-lysyl-L-cysteinyl-L-alanyl-ψ(CH2-NH)-L-histidyl-L-glutaminyl-L-α-aspartyl-L-leucyl-, cyclic
Common Name English
Code System Code Type Description
PUBCHEM
168510686
Created by admin on Sat Dec 16 14:28:01 UTC 2023 , Edited by admin on Sat Dec 16 14:28:01 UTC 2023
PRIMARY
FDA UNII
OV42G2O3SQ
Created by admin on Sat Dec 16 14:28:01 UTC 2023 , Edited by admin on Sat Dec 16 14:28:01 UTC 2023
PRIMARY
INN
12748
Created by admin on Sat Dec 16 14:28:01 UTC 2023 , Edited by admin on Sat Dec 16 14:28:01 UTC 2023
PRIMARY
CAS
1631160-47-8
Created by admin on Sat Dec 16 14:28:01 UTC 2023 , Edited by admin on Sat Dec 16 14:28:01 UTC 2023
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
Ki
Related Record Type Details
ACTIVE MOIETY