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Chemical structure of KRH 3955 hydrochloride

GC50351

KRH 3955 hydrochloride

Also known as N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine;trihydrochloride

Highly potent CXCR4 antagonist; inhibits HIV-1 replication

ChemicalCAS2253744-59-9MW589.09FormulaC28H45N7·3HCl
CAS number
2253744-59-9
Molecular weight
589.09
Formula
C28H45N7·3HCl
Solubility
Soluble in DMSO
InChIKey
KLPOLRXJKIOFIQ-UHFFFAOYSA-N
Catalogue number
GC50351
Brand
GLPBIO
Computed properties PubChem CID 137919856 · TPSA 56.2 Ų · H-bond donors 4 · H-bond acceptors 5
TPSA
56.2 Ų
H-bond donors
4
H-bond acceptors
5
Rotatable bonds
17
Heavy atoms
38

SMILES CCCN(CCC)CCCCN(C)CC1=CC=C(C=C1)CN(CC2=NC=CN2)CC3=NC=CN3C.Cl.Cl.Cl

Computed descriptors from PubChem (CID 137919856), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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