ID: ALA2272525

Max Phase: Preclinical

Molecular Formula: C15H16N4

Molecular Weight: 252.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc2c(c1)CN1CN2Cc2cc(N)ccc21

Standard InChI:  InChI=1S/C15H16N4/c16-12-1-3-14-10(5-12)7-19-9-18(14)8-11-6-13(17)2-4-15(11)19/h1-6H,7-9,16-17H2

Standard InChI Key:  LRLKZMWOIWQJEF-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: 252.32

Molecular Weight (Monoisotopic): 252.1375

AlogP: 2.15

#Rotatable Bonds: 0

Polar Surface Area: 58.52

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.87

CX LogP: 1.95

CX LogD: 1.93

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -0.16

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