ID: ALA2272776

Max Phase: Preclinical

Molecular Formula: C15H10F4N2

Molecular Weight: 294.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1cc(F)c2c(c1)CN1CN2Cc2cc(F)cc(F)c21

Standard InChI:  InChI=1S/C15H10F4N2/c16-10-1-8-5-20-7-21(14(8)12(18)3-10)6-9-2-11(17)4-13(19)15(9)20/h1-4H,5-7H2

Standard InChI Key:  CIPNHSPITVXCSG-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: 294.25

Molecular Weight (Monoisotopic): 294.0780

AlogP: 3.54

#Rotatable Bonds: 0

Polar Surface Area: 6.48

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -0.74

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