ID: ALA2377644

Max Phase: Preclinical

Molecular Formula: C11H8Br2N2O

Molecular Weight: 344.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1cc(Br)c(Br)[nH]1)c1ccc[nH]1

Standard InChI:  InChI=1S/C11H8Br2N2O/c12-8-6-7(15-11(8)13)3-4-10(16)9-2-1-5-14-9/h1-6,14-15H/b4-3+

Standard InChI Key:  GDGBOLXBXBBWRZ-ONEGZZNKSA-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: 344.01

Molecular Weight (Monoisotopic): 341.9003

AlogP: 3.76

#Rotatable Bonds: 3

Polar Surface Area: 48.65

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.09

CX Basic pKa:

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.65

Np Likeness Score: 0.37

References

1. Rane RA, Sahu NU, Gutte SD, Mahajan AA, Shah CP, Bangalore P..  (2013)  Synthesis and evaluation of novel marine bromopyrrole alkaloid-based hybrids as anticancer agents.,  63  [PMID:23584542] [10.1016/j.ejmech.2013.03.029]

Source

Source(1):

• Scientific Literature