ID: ALA2272520

Max Phase: Preclinical

Molecular Formula: C17H12N4

Molecular Weight: 272.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc2c(c1)CN1CN2Cc2cc(C#N)ccc21

Standard InChI:  InChI=1S/C17H12N4/c18-7-12-1-3-16-14(5-12)9-21-11-20(16)10-15-6-13(8-19)2-4-17(15)21/h1-6H,9-11H2

Standard InChI Key:  DDMKATCFDNBWTL-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: 272.31

Molecular Weight (Monoisotopic): 272.1062

AlogP: 2.73

#Rotatable Bonds: 0

Polar Surface Area: 54.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -0.61

References

1. Thirunarayanan G.  (2012)  Antimicrobial and insect antifeedant activities of some Trogers bases,  [10.1016/j.arabjc.2012.10.025]

Source

Source(1):

• Scientific Literature