ID: ALA2272778

Max Phase: Preclinical

Molecular Formula: C17H16Br2N2O2

Molecular Weight: 440.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1Br)CN1CN2Cc2c1ccc(OC)c2Br

Standard InChI:  InChI=1S/C17H16Br2N2O2/c1-22-14-5-3-12-10(16(14)18)7-20-9-21(12)8-11-13(20)4-6-15(23-2)17(11)19/h3-6H,7-9H2,1-2H3

Standard InChI Key:  SABBZZVXOKHKES-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: 440.13

Molecular Weight (Monoisotopic): 437.9579

AlogP: 4.53

#Rotatable Bonds: 2

Polar Surface Area: 24.94

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: 4.83

CX LogD: 4.83

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -0.06

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