ID: ALA3317505

Max Phase: Preclinical

Molecular Formula: C12H14BrN3

Molecular Weight: 280.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  Brc1cnc2[nH]c(C3CCCCC3)nc2c1

Standard InChI:  InChI=1S/C12H14BrN3/c13-9-6-10-12(14-7-9)16-11(15-10)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,14,15,16)

Standard InChI Key:  IWNCFVXNXMQBCU-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: 280.17

Molecular Weight (Monoisotopic): 279.0371

AlogP: 3.77

#Rotatable Bonds: 1

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.94

CX Basic pKa: 2.84

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.86

Np Likeness Score: -1.24

References

1. Loddo R, Briguglio I, Corona P, Piras S, Loriga M, Paglietti G, Carta A, Sanna G, Giliberti G, Ibba C, Farci P, La Colla P..  (2014)  Synthesis and antiviral activity of new phenylimidazopyridines and N-benzylidenequinolinamines derived by molecular simplification of phenylimidazo[4,5-g]quinolines.,  84  [PMID:25014745] [10.1016/j.ejmech.2014.07.011]

Source

Source(1):

• Scientific Literature