ID: ALA2047931

Max Phase: Preclinical

Molecular Formula: C12H13ClO3

Molecular Weight: 240.69

Molecule Type: Small molecule

Representations

Synonyms (1): Ethyl 2-((4-Chlorophenyl)(Hydroxy)Methyl)Acrylate
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C(C(=O)OCC)C(O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C12H13ClO3/c1-3-16-12(15)8(2)11(14)9-4-6-10(13)7-5-9/h4-7,11,14H,2-3H2,1H3

Standard InChI Key:  NNHUQKFCUMXZJD-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: 240.69

Molecular Weight (Monoisotopic): 240.0553

AlogP: 2.49

#Rotatable Bonds: 4

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.57

CX Basic pKa:

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.65

Np Likeness Score: -0.02

References

1. Lima-Junior CG, Vasconcellos ML..  (2012)  Morita-Baylis-Hillman adducts: biological activities and potentialities to the discovery of new cheaper drugs.,  20  (13): [PMID:22632793] [10.1016/j.bmc.2012.04.061]

2. 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]

Source

Source(1):

• Scientific Literature