ID: ALA1927318

Max Phase: Preclinical

Molecular Formula: C11H9N7

Molecular Weight: 239.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1[nH]/c(=N/c2nc3ccccc3[nH]2)[nH]c1N

Standard InChI:  InChI=1S/C11H9N7/c12-5-8-9(13)17-11(16-8)18-10-14-6-3-1-2-4-7(6)15-10/h1-4H,13H2,(H3,14,15,16,17,18)

Standard InChI Key:  VEQGBVUPWAMUNT-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: 239.24

Molecular Weight (Monoisotopic): 239.0919

AlogP: 0.91

#Rotatable Bonds: 1

Polar Surface Area: 122.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.79

CX Basic pKa: 5.68

CX LogP: 0.51

CX LogD: 0.37

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.50

Np Likeness Score: -1.12

References

1. Soliman AM, Mohamed SK, El Remaily MA, Abdel-Ghany H..  (2012)  Synthesis and biological activity of dihydroimidazole and 3,4-dihydrobenzo[4,5]imidazo[1,2-a][1,3,5]triazins.,  47  [PMID:22093758] [10.1016/j.ejmech.2011.10.034]

Source

Source(1):

• Scientific Literature