ID: ALA2338791

Max Phase: Preclinical

Molecular Formula: C12H9ClN2O2

Molecular Weight: 248.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]nc(/C=C/c2ccc(Cl)cc2)cc1O

Standard InChI:  InChI=1S/C12H9ClN2O2/c13-9-4-1-8(2-5-9)3-6-10-7-11(16)12(17)15-14-10/h1-7H,(H,14,16)(H,15,17)/b6-3+

Standard InChI Key:  QONXDCNKLRKZKF-ZZXKWVIFSA-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: 248.67

Molecular Weight (Monoisotopic): 248.0353

AlogP: 2.30

#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: 2.42

CX LogD: 2.12

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.86

Np Likeness Score: -0.55

References

1. Hondo T, Warizaya M, Niimi T, Namatame I, Yamaguchi T, Nakanishi K, Hamajima T, Harada K, Sakashita H, Matsumoto Y, Orita M, Takeuchi M..  (2013)  4-Hydroxypyridazin-3(2H)-one derivatives as novel D-amino acid oxidase inhibitors.,  56  (9): [PMID:23566269] [10.1021/jm400095b]

Source

Source(1):

• Scientific Literature