ID: ALA1543581

Max Phase: Preclinical

Molecular Formula: C13H15N5

Molecular Weight: 241.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1=NC2(CCCC2)n2c(nc3ccccc32)N1

Standard InChI:  InChI=1S/C13H15N5/c14-11-16-12-15-9-5-1-2-6-10(9)18(12)13(17-11)7-3-4-8-13/h1-2,5-6H,3-4,7-8H2,(H3,14,15,16,17)

Standard InChI Key:  PWTKLSWILOLQHF-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: 241.30

Molecular Weight (Monoisotopic): 241.1327

AlogP: 2.00

#Rotatable Bonds: 0

Polar Surface Area: 68.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.93

CX LogP: 2.59

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: -0.47

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays