ID: ALA3937708

Max Phase: Preclinical

Molecular Formula: C11H9ClN2O2

Molecular Weight: 236.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]nc(Cc2ccc(Cl)cc2)cc1O

Standard InChI:  InChI=1S/C11H9ClN2O2/c12-8-3-1-7(2-4-8)5-9-6-10(15)11(16)14-13-9/h1-4,6H,5H2,(H,13,15)(H,14,16)

Standard InChI Key:  NTQJIGODKGILKS-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: 236.66

Molecular Weight (Monoisotopic): 236.0353

AlogP: 1.72

#Rotatable Bonds: 2

Polar Surface Area: 65.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.40

CX Basic pKa:

CX LogP: 1.89

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.83

Np Likeness Score: -0.77

References

1.  (2016)  Pyridazinone compounds and their use as DAAO inhibitors, 

2. Tang H, Jensen K, Houang E, McRobb FM, Bhat S, Svensson M, Bochevarov A, Day T, Dahlgren MK, Bell JA, Frye L, Skene RJ, Lewis JH, Osborne JD, Tierney JP, Gordon JA, Palomero MA, Gallati C, Chapman RSL, Jones DR, Hirst KL, Sephton M, Chauhan A, Sharpe A, Tardia P, Dechaux EA, Taylor A, Waddell RD, Valentine A, Janssens HB, Aziz O, Bloomfield DE, Ladha S, Fraser IJ, Ellard JM..  (2022)  Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform.,  65  (9.0): [PMID:35482677] [10.1021/acs.jmedchem.2c00118]

Source

Source(2):

• Scientific Literature
• BindingDB Database