6-Bromo-7-(2,2,2-trifluoro-ethyl)-benzo[4,5]imidazo[1,2-a]pyridine-8,9-dione

ID: ALA2270591

Chembl Id: CHEMBL2270591

PubChem CID: 76312453

Max Phase: Preclinical

Molecular Formula: C13H6BrF3N2O2

Molecular Weight: 359.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(=O)c2c(nc3ccccn23)C(Br)=C1CC(F)(F)F

Standard InChI:  InChI=1S/C13H6BrF3N2O2/c14-8-6(5-13(15,16)17)11(20)12(21)10-9(8)18-7-3-1-2-4-19(7)10/h1-4H,5H2

Standard InChI Key:  PPAOEHGGJRNCJR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2270591

   6-Bromo-7-(2,2,2-trifluoroethyl)pyrido[1,2-a]benzimidazole-8,9-dione

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

Calculated Properties

Molecular Weight: 359.10

Molecular Weight (Monoisotopic): 357.9565

AlogP: 3.16

#Rotatable Bonds: 1

Polar Surface Area: 51.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.73

CX Basic pKa: 3.21

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -1.12

References

1. Oettmeier W, Masson K, Hecht H..  (2001)  Heterocyclic ortho-quinones, a novel type of Photosystem II inhibitors.,  1504  (2): [PMID:11245798] [10.1016/s0005-2728(00)00263-2]

Source

Source(1):

• Scientific Literature