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

Details

Stereochemistry ABSOLUTE
Molecular Formula C28H26Cl2N4O5
Molecular Weight 569.436
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CAROTEGRAST METHYL

SMILES

COC(=O)[C@H](CC1=CC=C(C=C1)N2C(=O)N(C)C3=C(C=C(C=C3)N(C)C)C2=O)NC(=O)C4=C(Cl)C=CC=C4Cl

InChI

InChIKey=MMHHPKCJJIFLBQ-QFIPXVFZSA-N
InChI=1S/C28H26Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-13,15,22H,14H2,1-4H3,(H,31,35)/t22-/m0/s1

HIDE SMILES / InChI

Molecular Formula C28H26Cl2N4O5
Molecular Weight 569.436
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Carotegrast is phenylalanine derivative patented by pharmaceutical company Ajinomoto Co. for the treatment or prevention of inflammatory disease states related to the α4 integrin-dependent adhesion process. In preclinical studies, Carotegrast shows pharmacological activity in rheumatoid arthritis and inflammatory bowel disease.

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 05:42:24 GMT 2023
Edited
by admin
on Sat Dec 16 05:42:24 GMT 2023
Record UNII
OYK17DYO9M
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CAROTEGRAST METHYL
JAN  
Common Name English
L-PHENYLALANINE, N-(2,6-DICHLOROBENZOYL)-4-(6-(DIMETHYLAMINO)-1,4-DIHYDRO-1-METHYL-2,4-DIOXO-3(2H)-QUINAZOLINYL)-, METHYL ESTER
Common Name English
Carotegrast methyl [WHO-DD]
Common Name English
CAROTEGRAST METHYL [JAN]
Common Name English
Code System Code Type Description
CAS
401905-67-7
Created by admin on Sat Dec 16 05:42:25 GMT 2023 , Edited by admin on Sat Dec 16 05:42:25 GMT 2023
PRIMARY
PUBCHEM
9872780
Created by admin on Sat Dec 16 05:42:25 GMT 2023 , Edited by admin on Sat Dec 16 05:42:25 GMT 2023
PRIMARY
FDA UNII
OYK17DYO9M
Created by admin on Sat Dec 16 05:42:25 GMT 2023 , Edited by admin on Sat Dec 16 05:42:25 GMT 2023
PRIMARY
SMS_ID
300000047273
Created by admin on Sat Dec 16 05:42:25 GMT 2023 , Edited by admin on Sat Dec 16 05:42:25 GMT 2023
PRIMARY
EPA CompTox
DTXSID60193189
Created by admin on Sat Dec 16 05:42:25 GMT 2023 , Edited by admin on Sat Dec 16 05:42:25 GMT 2023
PRIMARY
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