ID: ALA3608800

Max Phase: Preclinical

Molecular Formula: C14H12ClN3O

Molecular Weight: 273.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2[nH]nc(Nc3cccc(Cl)c3)c2c1

Standard InChI:  InChI=1S/C14H12ClN3O/c1-19-11-5-6-13-12(8-11)14(18-17-13)16-10-4-2-3-9(15)7-10/h2-8H,1H3,(H2,16,17,18)

Standard InChI Key:  KDHDBHGICNAFKA-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: 273.72

Molecular Weight (Monoisotopic): 273.0669

AlogP: 3.97

#Rotatable Bonds: 3

Polar Surface Area: 49.94

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.50

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: -1.57

References

1. Baugh SD, Pabba PK, Barbosa J, Coulter E, Desai U, Gay JP, Gopinathan S, Han Q, Hari R, Kimball SD, Nguyen HV, Ni CY, Powell DR, Smith A, Terranova KM, Wilson A, Yu XC, Lombardo VK..  (2015)  Design, synthesis, and in vivo activity of novel inhibitors of delta-5 desaturase for the treatment of metabolic syndrome.,  25  (18): [PMID:26235947] [10.1016/j.bmcl.2015.07.066]

Source

Source(1):

• Scientific Literature