ID: ALA4637831

Max Phase: Preclinical

Molecular Formula: C14H8ClNO2

Molecular Weight: 257.68

Molecule Type: Unknown

Representations

Canonical SMILES:  O=c1oc(-c2ccc(Cl)cc2)nc2ccccc12

Standard InChI:  InChI=1S/C14H8ClNO2/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(17)18-13/h1-8H

Standard InChI Key:  OMXNVOLVJFGYGQ-UHFFFAOYSA-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: 257.68

Molecular Weight (Monoisotopic): 257.0244

AlogP: 3.51

#Rotatable Bonds: 1

Polar Surface Area: 43.10

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.67

Np Likeness Score: -1.14

References

1. Pieterse L, van der Walt MM, Terre'Blanche G..  (2020)  C2-substituted quinazolinone derivatives exhibit A₁ and/or A_2A adenosine receptor affinities in the low micromolar range.,  30  (16): [PMID:32631506] [10.1016/j.bmcl.2020.127274]

2. Izquierdo, M; Lin, D; De Rycker, M.  (2023)  RapidFire TcLAP Compounds Screening,  [10.6019/CHEMBL5305021]

Source

Source(2):

• Scientific Literature
• University of Dundee - T. cruzi data