ID: ALA2272526

Max Phase: Preclinical

Molecular Formula: C19H18N2O2

Molecular Weight: 306.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1cccc2c1N1Cc3cccc(C(C)=O)c3N(C2)C1

Standard InChI:  InChI=1S/C19H18N2O2/c1-12(22)16-7-3-5-14-9-21-11-20(18(14)16)10-15-6-4-8-17(13(2)23)19(15)21/h3-8H,9-11H2,1-2H3

Standard InChI Key:  NQGNBGIXKKQSNE-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: 306.37

Molecular Weight (Monoisotopic): 306.1368

AlogP: 3.39

#Rotatable Bonds: 2

Polar Surface Area: 40.62

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: 2.72

CX LogD: 2.72

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -0.20

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