ID: ALA3358578

Max Phase: Preclinical

Molecular Formula: C10H9ClO3

Molecular Weight: 212.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C(=O)O)C(O)c1ccccc1Cl

Standard InChI:  InChI=1S/C10H9ClO3/c1-6(10(13)14)9(12)7-4-2-3-5-8(7)11/h2-5,9,12H,1H2,(H,13,14)

Standard InChI Key:  JKIHSXJGFVVRFE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 212.63

Molecular Weight (Monoisotopic): 212.0240

AlogP: 2.01

#Rotatable Bonds: 3

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.73

CX Basic pKa:

CX LogP: 2.04

CX LogD: -1.26

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.75

Np Likeness Score: 0.08

References

1. Cocco M, Garella D, Di Stilo A, Borretto E, Stevanato L, Giorgis M, Marini E, Fantozzi R, Miglio G, Bertinaria M..  (2014)  Electrophilic warhead-based design of compounds preventing NLRP3 inflammasome-dependent pyroptosis.,  57  (24): [PMID:25418070] [10.1021/jm501072b]

2. 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