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Chemical structure of BMS-1001 hydrochloride

GC38740

BMS-1001 hydrochloride

Also known as (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride

BMS-1001 hydrochloride is an orally active human PD-L1/PD-1 immune checkpoint inhibitor

ChemicalCAS2113650-04-5MW631.11FormulaC35H35ClN2O7
CAS number
2113650-04-5
Molecular weight
631.11
Formula
C35H35ClN2O7
Solubility
DMSO： 12·5 mg/mL (19·81 mM)
InChIKey
VKDUZONDVBDCAX-VNUFCWELSA-N
Catalogue number
GC38740
Brand
GLPBIO
Computed properties PubChem CID 145925650 · TPSA 130 Ų · H-bond donors 4 · H-bond acceptors 9
TPSA
130 Ų
H-bond donors
4
H-bond acceptors
9
Rotatable bonds
12
Heavy atoms
45

SMILES CC1=CC(=C(C=C1OCC2=C(C(=CC=C2)C3=CC4=C(C=C3)OCCO4)C)OCC5=CC(=CC=C5)C#N)CN[C@H](CO)C(=O)O.Cl

Computed descriptors from PubChem (CID 145925650), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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