ID: ALA2375520

Max Phase: Preclinical

Molecular Formula: C7H3Cl2NO2

Molecular Weight: 204.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1noc2cc(Cl)c(Cl)cc12

Standard InChI:  InChI=1S/C7H3Cl2NO2/c8-4-1-3-6(2-5(4)9)12-10-7(3)11/h1-2H,(H,10,11)

Standard InChI Key:  IEAQWYJSDRWQBA-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: 204.01

Molecular Weight (Monoisotopic): 202.9541

AlogP: 2.84

#Rotatable Bonds: 0

Polar Surface Area: 46.26

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.85

CX Basic pKa:

CX LogP: 2.86

CX LogD: 1.39

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.72

Np Likeness Score: -0.98

References

1. Hopkins SC, Heffernan ML, Saraswat LD, Bowen CA, Melnick L, Hardy LW, Orsini MA, Allen MS, Koch P, Spear KL, Foglesong RJ, Soukri M, Chytil M, Fang QK, Jones SW, Varney MA, Panatier A, Oliet SH, Pollegioni L, Piubelli L, Molla G, Nardini M, Large TH..  (2013)  Structural, kinetic, and pharmacodynamic mechanisms of D-amino acid oxidase inhibition by small molecules.,  56  (9): [PMID:23631755] [10.1021/jm4002583]

2. Orozco CC, Atkinson K, Ryu S, Chang G, Keefer C, Lin J, Riccardi K, Mongillo RK, Tess D, Filipski KJ, Kalgutkar AS, Litchfield J, Scott D, Di L..  (2020)  Structural attributes influencing unbound tissue distribution.,  185  [PMID:31732255] [10.1016/j.ejmech.2019.111813]

Source

Source(1):

• Scientific Literature