ID: ALA2272530

Max Phase: Preclinical

Molecular Formula: C15H12Br2N2

Molecular Weight: 380.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  Brc1ccc2c(c1)N1Cc3ccc(Br)cc3N(C2)C1

Standard InChI:  InChI=1S/C15H12Br2N2/c16-12-3-1-10-7-18-9-19(14(10)5-12)8-11-2-4-13(17)6-15(11)18/h1-6H,7-9H2

Standard InChI Key:  JRRCUQMXEGXHDW-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: 380.08

Molecular Weight (Monoisotopic): 377.9367

AlogP: 4.51

#Rotatable Bonds: 0

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

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: 5.14

CX LogD: 5.14

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -0.22

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