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Chemical structure of Carotegrast methyl

GC62143

Carotegrast methyl

Also known as methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate

Carotegrast methyl (AJM300) is an orally active and selective α4 integrin antagonist

ChemicalCAS401905-67-7MW569.44FormulaC28H26Cl2N4O5
CAS number
401905-67-7
Molecular weight
569.44
Formula
C28H26Cl2N4O5
Solubility
DMSO ： 100 mg/mL (175·61 mM; Need ultrasonic)
InChIKey
MMHHPKCJJIFLBQ-QFIPXVFZSA-N
Catalogue number
GC62143
Brand
GLPBIO
Computed properties PubChem CID 9872780 · XLogP 4.9 · TPSA 99.3 Ų · H-bond donors 1
XLogP
4.9
TPSA
99.3 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
8
Heavy atoms
39

SMILES CN1C2=C(C=C(C=C2)N(C)C)C(=O)N(C1=O)C3=CC=C(C=C3)C[C@@H](C(=O)OC)NC(=O)C4=C(C=CC=C4Cl)Cl

Computed descriptors from PubChem (CID 9872780), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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