Onalespib
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
Molecular Identity
Onalespib
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
PubChem CID: 11955716
Onalespib is a member of the class of isoindoles that is isoindole in which the amino group has been acylated by a 2,4-dihydroxy-5-isopropylbenzoyl group and in which position 5 of the isoidole moiety has been substituted by a (4-methylpiperazin-1-yl)methyl group. A second-generation Hsp90 inhibitor. It has a role as an antineoplastic agent and a Hsp90 inhibitor. It is a tertiary carboxamide, a member of benzamides, a member of isoindoles, a member of resorcinols and a N-alkylpiperazine.
2D Structure
Properties
C24H31N3O3
Molecular Formula
409.50
Molecular Weight
g/mol
409.2365
Exact Mass
Da
3.1
XLogP
Drug-like (Lipinski: < 5)
67.3
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
5
H-Bond Acceptors
592
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Onalespib912999-49-6AT13387AT-13387AT 13387onalespibumATI-13387XQ7Y33N57ZZATI13387X(2,4-Dihydroxy-5-isopropylphenyl)-(5-(4-methylpiperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl)methanoneCHEBI:140592DTXSID80238485Methanone, (1,3-dihydro-5-((4-methyl-1-piperazinyl)methyl)-2H-isoindol-2-yl)(2,4-dihydroxy-5-(1-methylethyl)phenyl)-4-{5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole-2-carbonyl}-6-(propan-2-yl)benzene-1,3-diol4-(5-((4-methylpiperazin-1-yl)methyl)-2,3-dihydro-1H-isoindole-2-carbonyl)-6-(propan-2-yl)benzene-1,3-diol
Data from PubChem (NCBI)
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Drug Network
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