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

ID: ALA2270358

Chembl Id: CHEMBL2270358

PubChem CID: 76308728

Max Phase: Preclinical

Molecular Formula: C15H13BrN2O2

Molecular Weight: 333.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CC1=C(Br)c2nc3ccccn3c2C(=O)C1=O

Standard InChI:  InChI=1S/C15H13BrN2O2/c1-8(2)7-9-11(16)12-13(15(20)14(9)19)18-6-4-3-5-10(18)17-12/h3-6,8H,7H2,1-2H3

Standard InChI Key:  FVUBKPQWWBEGTP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2270358

   6-Bromo-7-(2-methylpropyl)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: 333.19

Molecular Weight (Monoisotopic): 332.0160

AlogP: 3.25

#Rotatable Bonds: 2

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: 3.19

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -0.76

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