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Chemical structure of DDR1-IN-2

GC31724

DDR1-IN-2

Also known as 4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

DDR1-IN-2 (DDR1-IN-2) is a potent inhibitor of discoidin domain receptor 1 (DDR1), with an IC50 of 13·1 nM, and also less potently inhibits DDR2, with an IC50 of 203 nM

ChemicalCAS1429617-90-2MW546.59FormulaC30H29F3N6O
CAS number
1429617-90-2
Molecular weight
546.59
Formula
C30H29F3N6O
Solubility
DMSO： 62·5 mg/mL (114·35 mM)
InChIKey
DDLPXZXBWGJRGK-UHFFFAOYSA-N
Catalogue number
GC31724
Brand
GLPBIO
Computed properties PubChem CID 71550931 · XLogP 4.5 · TPSA 65.8 Ų · H-bond donors 1
XLogP
4.5
TPSA
65.8 Ų
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
7
Heavy atoms
40

SMILES CCC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)CN3CCN(CC3)C)C#CC4=CN5C(=CC=N5)N=C4

Computed descriptors from PubChem (CID 71550931), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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