ID: ALA1927320

Max Phase: Preclinical

Molecular Formula: C18H17N7

Molecular Weight: 331.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=NN(c2ccccc2)C2(C1)NC(N)=Nc1nc3ccccc3n12

Standard InChI:  InChI=1S/C18H17N7/c1-12-11-18(25(23-12)13-7-3-2-4-8-13)22-16(19)21-17-20-14-9-5-6-10-15(14)24(17)18/h2-10H,11H2,1H3,(H3,19,20,21,22)

Standard InChI Key:  BIFOHDNJLUSULU-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: 331.38

Molecular Weight (Monoisotopic): 331.1545

AlogP: 2.48

#Rotatable Bonds: 1

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.87

CX LogP: 3.41

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -0.79

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