4-Phenyl-2-sulfonylmethylbenzoic Acid

ID: ALA4076158

Chembl Id: CHEMBL4076158

PubChem CID: 127053576

Max Phase: Preclinical

Molecular Formula: C14H12O2S

Molecular Weight: 244.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2ccccc2)cc1CS

Standard InChI:  InChI=1S/C14H12O2S/c15-14(16)13-7-6-11(8-12(13)9-17)10-4-2-1-3-5-10/h1-8,17H,9H2,(H,15,16)

Standard InChI Key:  OJGNJYVRHUYKQS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4076158

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 244.31

Molecular Weight (Monoisotopic): 244.0558

AlogP: 3.48

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.84

CX Basic pKa: ┄

CX LogP: 3.76

CX LogD: 0.52

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -0.19

References

1. Cain R, Brem J, Zollman D, McDonough MA, Johnson RM, Spencer J, Makena A, Abboud MI, Cahill S, Lee SY, McHugh PJ, Schofield CJ, Fishwick CWG..  (2018)  In Silico Fragment-Based Design Identifies Subfamily B1 Metallo-β-lactamase Inhibitors.,  61  (3): [PMID:29271657] [10.1021/acs.jmedchem.7b01728]

Source

Source(1):

• Scientific Literature