ID: ALA3277006

Max Phase: Preclinical

Molecular Formula: C9H6ClNO2

Molecular Weight: 195.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1cc(-c2ccc(Cl)cc2)on1

Standard InChI:  InChI=1S/C9H6ClNO2/c10-7-3-1-6(2-4-7)8-5-9(12)11-13-8/h1-5H,(H,11,12)

Standard InChI Key:  DLYXFWMNCVTAMQ-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: 195.60

Molecular Weight (Monoisotopic): 195.0087

AlogP: 2.70

#Rotatable Bonds: 1

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: 5.08

CX Basic pKa:

CX LogP: 2.80

CX LogD: 0.89

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.76

Np Likeness Score: -1.27

References

1. Carr JB, Durham HG, Hass DK..  (1977)  Isoxazole anthelmintics.,  20  (7): [PMID:874967] [10.1021/jm00217a014]

2. Mahy W,Willis NJ,Zhao Y,Woodward HL,Svensson F,Sipthorp J,Vecchia L,Ruza RR,Hillier J,Kjær S,Frew S,Monaghan A,Bictash M,Salinas PC,Whiting P,Vincent JP,Jones EY,Fish PV.  (2020)  5-Phenyl-1,3,4-oxadiazol-2(3H)-ones Are Potent Inhibitors of Notum Carboxylesterase Activity Identified by the Optimization of a Crystallographic Fragment Screening Hit.,  63  (21): [PMID:33124429] [10.1021/acs.jmedchem.0c01391]

Source

Source(1):

• Scientific Literature