ID: ALA3125569

Max Phase: Preclinical

Molecular Formula: C17H13BrN4O

Molecular Weight: 369.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1NC(c2ccc(Br)cc2)=Nc2nc3ccccn3c2C1=O

Standard InChI:  InChI=1S/C17H13BrN4O/c1-10-15(23)14-17(20-13-4-2-3-9-22(13)14)21-16(19-10)11-5-7-12(18)8-6-11/h2-10H,1H3,(H,19,21)/t10-/m1/s1

Standard InChI Key:  ANUMJYAWAGPICH-SNVBAGLBSA-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: 369.22

Molecular Weight (Monoisotopic): 368.0273

AlogP: 3.35

#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: 5.69

CX LogP: 3.12

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -0.99

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]

2. Bellet V, Lichon L, Arama DP, Gallud A, Lisowski V, Maillard LT, Garcia M, Martinez J, Masurier N..  (2017)  Imidazopyridine-fused [1,3]-diazepinones part 2: Structure-activity relationships and antiproliferative activity against melanoma cells.,  125  [PMID:27871038] [10.1016/j.ejmech.2016.11.023]

Source

Source(1):

• Scientific Literature