7-bromo-2,3-dihydro-1H-benzo[d]pyrrolo[1,2-a]imidazol-1-one

ID: ALA1092831

PubChem CID: 46883813

Max Phase: Preclinical

Molecular Formula: C10H7BrN2O

Molecular Weight: 251.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CCc2nc3ccc(Br)cc3n21

Standard InChI:  InChI=1S/C10H7BrN2O/c11-6-1-2-7-8(5-6)13-9(12-7)3-4-10(13)14/h1-2,5H,3-4H2

Standard InChI Key:  KSVJMBNUZJAOSQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 16  0  0  0  0  0  0  0  0999 V2000
   13.5750    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9875    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224    2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6568    2.3299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4000    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0664    1.0592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9862    3.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4775    2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7379    1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5467    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0958    1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8306    2.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0225    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3758    3.4016    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0
  2  3  1  0
  2  7  2  0
  3  1  1  0
  4  5  1  0
  8  9  2  0
  1  5  1  0
  9 10  1  0
 10 11  2  0
  4  2  1  0
 11 12  1  0
  5  6  2  0
 12 13  2  0
 13  8  1  0
  6  9  1  0
 12 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1092831

   7-Bromo-2,3-dihydropyrrolo[1,2-a]benzimidazol-1-one

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: 251.08

Molecular Weight (Monoisotopic): 249.9742

AlogP: 2.39

#Rotatable Bonds: ┄

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.10

CX LogP: 1.52

CX LogD: 1.52

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.72

Np Likeness Score: -0.95

References

1. Sondhi SM, Rani R, Singh J, Roy P, Agrawal SK, Saxena AK..  (2010)  Solvent free synthesis, anti-inflammatory and anticancer activity evaluation of tricyclic and tetracyclic benzimidazole derivatives.,  20  (7): [PMID:20188544] [10.1016/j.bmcl.2010.01.147]

Source

Source(1):

• Scientific Literature