ID: ALA3908596

Max Phase: Preclinical

Molecular Formula: C14H10BrN3O2

Molecular Weight: 332.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1cc(-c2cn3cc(Br)ccc3n2)ccc1O

Standard InChI:  InChI=1S/C14H10BrN3O2/c15-9-2-4-13-17-11(7-18(13)6-9)8-1-3-12(19)10(5-8)14(16)20/h1-7,19H,(H2,16,20)

Standard InChI Key:  JLJIFIKOVCMCTP-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: 332.16

Molecular Weight (Monoisotopic): 330.9956

AlogP: 2.57

#Rotatable Bonds: 2

Polar Surface Area: 80.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.73

CX Basic pKa: 5.32

CX LogP: 2.76

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -1.55

References

1. Lawson M, Rodrigo J, Baratte B, Robert T, Delehouzé C, Lozach O, Ruchaud S, Bach S, Brion JD, Alami M, Hamze A..  (2016)  Synthesis, biological evaluation and molecular modeling studies of imidazo[1,2-a]pyridines derivatives as protein kinase inhibitors.,  123  [PMID:27474927] [10.1016/j.ejmech.2016.07.040]

Source

Source(1):

• Scientific Literature