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

Details

Stereochemistry ACHIRAL
Molecular Formula C16H11NO5
Molecular Weight 297.2622
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of TYRPHOSTIN AG-538

SMILES

OC1=CC=C(\C=C(/C#N)C(=O)C2=CC=C(O)C(O)=C2)C=C1O

InChI

InChIKey=CANOJKGQDCJDOX-VZUCSPMQSA-N
InChI=1S/C16H11NO5/c17-8-11(5-9-1-3-12(18)14(20)6-9)16(22)10-2-4-13(19)15(21)7-10/h1-7,18-21H/b11-5+

HIDE SMILES / InChI

Molecular Formula C16H11NO5
Molecular Weight 297.2622
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:32:15 GMT 2023
Edited
by admin
on Sat Dec 16 15:32:15 GMT 2023
Record UNII
974K3CXM9B
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
TYRPHOSTIN AG-538
Common Name English
BENZENEPROPANENITRILE, .ALPHA.-((3,4-DIHYDROXYPHENYL)METHYLENE)-3,4-DIHYDROXY-.BETA.-OXO-, (.ALPHA.E)-
Systematic Name English
BENZENEPROPANENITRILE, .ALPHA.-((3,4-DIHYDROXYPHENYL)METHYLENE)-3,4-DIHYDROXY-.BETA.-OXO-
Systematic Name English
3-(3,4-BIS(OXIDANYL)PHENYL)-2-(3,4-BIS(OXIDANYL)PHENYL)CARBONYL-PROP-2-ENENITRILE
Systematic Name English
AG-538
Code English
.ALPHA.-((3,4-DIHYDROXYPHENYL)METHYLENE)-3,4-DIHYDROXY-.BETA.-OXOBENZENEPROPANENITRILE
Systematic Name English
(.ALPHA.E)-.ALPHA.-((3,4-DIHYDROXYPHENYL)METHYLENE)-3,4-DIHYDROXY-.BETA.-OXOBENZENEPROPANENITRILE
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID701017643
Created by admin on Sat Dec 16 15:32:15 GMT 2023 , Edited by admin on Sat Dec 16 15:32:15 GMT 2023
PRIMARY
CAS
133550-18-2
Created by admin on Sat Dec 16 15:32:15 GMT 2023 , Edited by admin on Sat Dec 16 15:32:15 GMT 2023
PRIMARY
CAS
875283-46-8
Created by admin on Sat Dec 16 15:32:15 GMT 2023 , Edited by admin on Sat Dec 16 15:32:15 GMT 2023
NON-SPECIFIC STEREOCHEMISTRY
PUBCHEM
5328760
Created by admin on Sat Dec 16 15:32:15 GMT 2023 , Edited by admin on Sat Dec 16 15:32:15 GMT 2023
PRIMARY
FDA UNII
974K3CXM9B
Created by admin on Sat Dec 16 15:32:15 GMT 2023 , Edited by admin on Sat Dec 16 15:32:15 GMT 2023
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
IC50