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Chemical structure of CBB1007 trihydrochloride

GC35624

CBB1007 trihydrochloride

Also known as methyl 3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[(4-carbamimidoylpiperazin-1-yl)methyl]benzoate;trihydrochloride

CBB1007 trihydrochloride is a cell-permeable amidino-guanidinium compound that acts as a potent, reversible and substrate competitive LSD1 selective inhibitor (IC50 = 5·27 μM for hLSD1)

ChemicalCAS2070015-03-9MW643.99FormulaC27H37Cl3N8O4
CAS number
2070015-03-9
Molecular weight
643.99
Formula
C27H37Cl3N8O4
Solubility
DMSO: ≥ 54 mg/mL (83·85 mM)
InChIKey
RIIIVYLDVVJOFM-UHFFFAOYSA-N
Catalogue number
GC35624
Brand
GLPBIO
Computed properties PubChem CID 92044388 · TPSA 173 Ų · H-bond donors 7 · H-bond acceptors 7
TPSA
173 Ų
H-bond donors
7
H-bond acceptors
7
Rotatable bonds
8
Heavy atoms
42

SMILES COC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)C(=O)C3=CC=C(C=C3)C(=N)N)CN4CCN(CC4)C(=N)N.Cl.Cl.Cl

Computed descriptors from PubChem (CID 92044388), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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