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Chemical structure of BCAT-IN-2

GC62862

BCAT-IN-2

Also known as 2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

BCAT-IN-2 is a potent, selective and orally active inhibitor of mitochondrial branched-chain aminotransferase (BCATm), with a pIC50 of 7·3

ChemicalCAS1800024-45-6MW377.78FormulaC17H14ClF2N5O
CAS number
1800024-45-6
Molecular weight
377.78
Formula
C17H14ClF2N5O
Solubility
DMSO ： 50 mg/mL (132·35 mM; Need ultrasonic)
InChIKey
URTVEMYYYIZBNE-UHFFFAOYSA-N
Catalogue number
GC62862
Brand
GLPBIO
Computed properties PubChem CID 78319104 · XLogP 3.8 · TPSA 80.5 Ų · H-bond donors 2
XLogP
3.8
TPSA
80.5 Ų
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
5
Heavy atoms
26

SMILES CCCC1=CC(=O)N2C(=N1)C(=C(N2)NCC3=C(C=C(C=C3F)Cl)F)C#N

Computed descriptors from PubChem (CID 78319104), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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