2-(2-chlorobenzyl)acrylic acid

ID: ALA4087258

Chembl Id: CHEMBL4087258

Cas Number: 872783-51-2

PubChem CID: 20540852

Max Phase: Preclinical

Molecular Formula: C10H9ClO2

Molecular Weight: 196.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(Cc1ccccc1Cl)C(=O)O

Standard InChI:  InChI=1S/C10H9ClO2/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5H,1,6H2,(H,12,13)

Standard InChI Key:  XFBUFGNMWPTEEP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4087258

   2-(2-Chlorobenzyl)acrylic acid

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: 196.63

Molecular Weight (Monoisotopic): 196.0291

AlogP: 2.52

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.97

CX Basic pKa: ┄

CX LogP: 3.11

CX LogD: -0.06

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.75

Np Likeness Score: -0.21

References

1. Cocco M, Pellegrini C, Martínez-Banaclocha H, Giorgis M, Marini E, Costale A, Miglio G, Fornai M, Antonioli L, López-Castejón G, Tapia-Abellán A, Angosto D, Hafner-Bratkovič I, Regazzoni L, Blandizzi C, Pelegrín P, Bertinaria M..  (2017)  Development of an Acrylate Derivative Targeting the NLRP3 Inflammasome for the Treatment of Inflammatory Bowel Disease.,  60  (9): [PMID:28410442] [10.1021/acs.jmedchem.6b01624]

Source

Source(1):

• Scientific Literature