ID: ALA3125578

Max Phase: Preclinical

Molecular Formula: C17H14N4O

Molecular Weight: 290.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1NC(c2ccccc2)=Nc2nc3ccccn3c2C1=O

Standard InChI:  InChI=1S/C17H14N4O/c1-11-15(22)14-17(19-13-9-5-6-10-21(13)14)20-16(18-11)12-7-3-2-4-8-12/h2-11H,1H3,(H,18,20)/t11-/m0/s1

Standard InChI Key:  NTYOKQMJSUBEGO-NSHDSACASA-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: 290.33

Molecular Weight (Monoisotopic): 290.1168

AlogP: 2.59

#Rotatable Bonds: 1

Polar Surface Area: 58.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.65

CX Basic pKa: 6.17

CX LogP: 2.35

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: -0.89

References

1. Gallud A, Vaillant O, Maillard LT, Arama DP, Dubois J, Maynadier M, Lisowski V, Garcia M, Martinez J, Masurier N..  (2014)  Imidazopyridine-fused [1,3]-diazepinones: synthesis and antiproliferative activity.,  75  [PMID:24561668] [10.1016/j.ejmech.2014.01.044]

Source

Source(1):

• Scientific Literature