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Chemical structure of AT13387

GC13414

AT13387

Also known as (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone

AT13387 (AT13387) is a long-acting second-generation Hsp90 inhibitor with a Kd of 0·71 nM

ChemicalCAS912999-49-6MW409.5FormulaC24H31N3O3
CAS number
912999-49-6
Molecular weight
409.5
Formula
C24H31N3O3
Solubility
≥ 13·25 mg/mL in DMSO, ≥ 47·7 mg/mL in EtOH with ultrasonic
InChIKey
IFRGXKKQHBVPCQ-UHFFFAOYSA-N
Catalogue number
GC13414
Brand
GLPBIO
Computed properties PubChem CID 11955716 · XLogP 3.1 · TPSA 67.3 Ų · H-bond donors 2
XLogP
3.1
TPSA
67.3 Ų
H-bond donors
2
H-bond acceptors
5
Rotatable bonds
4
Heavy atoms
30

SMILES CC(C)C1=CC(=C(C=C1O)O)C(=O)N2CC3=C(C2)C=C(C=C3)CN4CCN(CC4)C

Computed descriptors from PubChem (CID 11955716), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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