ID: ALA4472948

Max Phase: Preclinical

Molecular Formula: C12H11ClN2O2

Molecular Weight: 250.69

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2nc(Cl)c(/C=[N+](/C)[O-])cc2c1

Standard InChI:  InChI=1S/C12H11ClN2O2/c1-15(16)7-9-5-8-6-10(17-2)3-4-11(8)14-12(9)13/h3-7H,1-2H3/b15-7-

Standard InChI Key:  FXEPMZMBHRXXJT-CHHVJCJISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 250.69

Molecular Weight (Monoisotopic): 250.0509

AlogP: 2.46

#Rotatable Bonds: 2

Polar Surface Area: 48.19

Molecular Species: ACID

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.86

CX Basic pKa: 1.44

CX LogP: -0.11

CX LogD: 1.35

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.27

Np Likeness Score: -0.91

References

1. Chioua M, Martínez-Alonso E, Gonzalo-Gobernado R, Ayuso MI, Escobar-Peso A, Infantes L, Hadjipavlou-Litina D, Montoya JJ, Montaner J, Alcázar A, Marco-Contelles J..  (2019)  New Quinolylnitrones for Stroke Therapy: Antioxidant and Neuroprotective ( Z)- N- tert-Butyl-1-(2-chloro-6-methoxyquinolin-3-yl)methanimine Oxide as a New Lead-Compound for Ischemic Stroke Treatment.,  62  (4): [PMID:30715875] [10.1021/acs.jmedchem.8b01987]

Source

Source(1):

• Scientific Literature