2-(1-hydroxy-2-oxo-2-phenylethylthio)acetic acid

ID: ALA4752151

Chembl Id: CHEMBL4752151

Cas Number: 37510-29-5

PubChem CID: 4315584

Max Phase: Preclinical

Molecular Formula: C10H10O4S

Molecular Weight: 226.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CSC(O)C(=O)c1ccccc1

Standard InChI:  InChI=1S/C10H10O4S/c11-8(12)6-15-10(14)9(13)7-4-2-1-3-5-7/h1-5,10,14H,6H2,(H,11,12)

Standard InChI Key:  PXMFTQGDYRMEFO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4752151

   [(1-Hydroxy-2-oxo-2-phenylethyl)thio]acetic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 226.25

Molecular Weight (Monoisotopic): 226.0300

AlogP: 1.01

#Rotatable Bonds: 5

Polar Surface Area: 74.60

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.72

CX Basic pKa: ┄

CX LogP: 1.02

CX LogD: -2.28

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.58

Np Likeness Score: -0.25

References

1. Sabnis RW.  (2021)  Novel Small Molecule RNA m6A Demethylase AlkBH5 Inhibitors for Treating Cancer.,  12  (6.0): [PMID:34141055] [10.1021/acsmedchemlett.1c00102]

2. Perry GS, Das M, Woon ECY..  (2021)  Inhibition of AlkB Nucleic Acid Demethylases: Promising New Epigenetic Targets.,  64  (23.0): [PMID:34792334] [10.1021/acs.jmedchem.1c01694]

Source

Source(1):

• Scientific Literature