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Chemical structure of EPZ004777 HCl

GC15259

EPZ004777 HCl

Also known as 1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea;hydrochloride

EPZ004777 HCl is a potent, selective DOT1L inhibitor with an IC50 of 0·4 nM

ChemicalCAS1380316-03-9MW576.13FormulaC28H41N7O4·HCl
CAS number
1380316-03-9
Molecular weight
576.13
Formula
C28H41N7O4·HCl
Solubility
Soluble in DMSO
InChIKey
NPEPLDAFAVXSBD-XRJUUMFPSA-N
Catalogue number
GC15259
Brand
GLPBIO
Computed properties PubChem CID 67811385 · TPSA 151 Ų · H-bond donors 6 · H-bond acceptors 8
TPSA
151 Ų
H-bond donors
6
H-bond acceptors
8
Rotatable bonds
10
Heavy atoms
40

SMILES CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C(N=CN=C43)N)O)O.Cl

Computed descriptors from PubChem (CID 67811385), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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