ID: ALA14192

Max Phase: Preclinical

Molecular Formula: C10H10N2

Molecular Weight: 158.20

Molecule Type: Small molecule

Representations

Synonyms (1): Benzylimidazole
Synonyms from Alternative Forms(1):

Canonical SMILES:  c1ccc(Cn2ccnc2)cc1

Standard InChI:  InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2

Standard InChI Key:  KKKDZZRICRFGSD-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 158.20

Molecular Weight (Monoisotopic): 158.0844

AlogP: 1.93

#Rotatable Bonds: 2

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.47

CX LogP: 1.80

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.65

Np Likeness Score: -1.73

References

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Source

Source(6):

• Scientific Literature
• PubChem BioAssays
• DrugMatrix
• BindingDB Database
• CO-ADD antimicrobial screening data
• SARS-CoV-2 Screening Data 2020-21