General
Preferred name
Benzisoxazole Hsp90 Inhibitor
Synonyms
4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol ()
P&D ID
PD005636
CAS
1012788-65-6
Tags
available
drug candidate
Drug Status
experimental
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Benzisoxazole Hsp90 inhibitor inhibits the proliferation of several cancer cell lines with IC50 of 0.28 μM, which promotes the degradation of the Hsp90 client proteins Her-2 and androgen receptor, and has no effect on a variety of kinases. (BOC Sciences Bioactive Compounds)
Cell lines
4
Organisms
0
Compound Sets
3
BOC Sciences Bioactive Compounds
benzisoxazole-hsp90-inhibitor-cas-1012788-65-6-item-310563
Cayman Chemical Bioactives
10012694
DrugBank
DB07601
External IDs
18
Properties
(calculated by RDKit )
Molecular Weight
389.11
Hydrogen Bond Acceptors
7
Hydrogen Bond Donors
3
Rotatable Bonds
5
Ring Count
4
Aromatic Ring Count
3
cLogP
3.3
TPSA
90.99
Fraction CSP3
0.32
Chiral centers
0.0
Largest ring
6.0
QED
0.62
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Solubility
Soluble in 1:10 EtOH: PBS (pH 7.2) (0.1 mg/ml), ethanol (20 mg/ml), DMSO (~20 mg/ml), and DMF (20 mg/ml).
Source data