6-Bromo-7-pentyl-benzo[4,5]imidazo[1,2-a]pyridine-8,9-dione

ID: ALA2270353

Chembl Id: CHEMBL2270353

PubChem CID: 76326852

Max Phase: Preclinical

Molecular Formula: C16H15BrN2O2

Molecular Weight: 347.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O

Standard InChI:  InChI=1S/C16H15BrN2O2/c1-2-3-4-7-10-12(17)13-14(16(21)15(10)20)19-9-6-5-8-11(19)18-13/h5-6,8-9H,2-4,7H2,1H3

Standard InChI Key:  QSJJXJAOSBDJNZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2270353

   6-Bromo-7-pentylpyrido[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: 347.21

Molecular Weight (Monoisotopic): 346.0317

AlogP: 3.79

#Rotatable Bonds: 4

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:

CX Basic pKa: 3.22

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.62

Np Likeness Score: -0.63

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