ID: ALA511101

Max Phase: Preclinical

Molecular Formula: C5H2Cl2O3

Molecular Weight: 180.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(Cl)c(Cl)o1

Standard InChI:  InChI=1S/C5H2Cl2O3/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H,8,9)

Standard InChI Key:  VTLYSVKHSBKBNC-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: 180.97

Molecular Weight (Monoisotopic): 179.9381

AlogP: 2.28

#Rotatable Bonds: 1

Polar Surface Area: 50.44

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.10

CX Basic pKa:

CX LogP: 1.61

CX LogD: -1.85

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.72

Np Likeness Score: -0.29

References

1. Sparey T, Abeywickrema P, Almond S, Brandon N, Byrne N, Campbell A, Hutson PH, Jacobson M, Jones B, Munshi S, Pascarella D, Pike A, Prasad GS, Sachs N, Sakatis M, Sardana V, Venkatraman S, Young MB..  (2008)  The discovery of fused pyrrole carboxylic acids as novel, potent D-amino acid oxidase (DAO) inhibitors.,  18  (11): [PMID:18455394] [10.1016/j.bmcl.2008.04.020]

Source

Source(1):

• Scientific Literature