General
Preferred name
PD076991
Synonyms
3-Formylsalicylic Acid ()
3-Formyl-2-hydroxybenzoic Acid ()
P&D ID
PD076991
CAS
610-04-8
Tags
covalent binder
available
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 3-Formylsalicylic acid is a noncompetitive estrone sulfatase inhibitor with an IC50 value of 0.15 mM, a Ki value of 0.12 mM. 3-Formylsalicylic acid shows a low acute toxicity[1].
DESCRIPTION 3-Formylsalicylic acid is a non-competitive inhibitor of estrone sulfatase (IC50 = 150 nM; Ki = 120 nM), the enzyme that converts estrone sulfate to estrone. (BOC Sciences Bioactive Compounds)
Compound Sets
4
BOC Sciences Bioactive Compounds
3-formyl-2-hydroxybenzoic-acid-cas-610-04-8-292317
Cayman Chemical Bioactives
23368
CovBinderInPDB
CBR005946
CBR005945
MedChem Express Bioactive Compound Library
HY-41570
External IDs
17
Properties
(calculated by RDKit )
Molecular Weight
166.03
Hydrogen Bond Acceptors
3
Hydrogen Bond Donors
2
Rotatable Bonds
2
Ring Count
1
Aromatic Ring Count
1
cLogP
0.9
TPSA
74.6
Fraction CSP3
0.0
Chiral centers
0.0
Largest ring
6.0
QED
0.64
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Target
Estrogen Receptor/ERR
Pathway
Vitamin D Related/Nuclear Receptor
Source data