6,7-dimethyl-2,3-dihydro-1H-benzo[d]pyrrolo[1,2-a]imidazol-1-one

ID: ALA1093593

PubChem CID: 46830217

Max Phase: Preclinical

Molecular Formula: C12H12N2O

Molecular Weight: 200.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2nc3n(c2cc1C)C(=O)CC3

Standard InChI:  InChI=1S/C12H12N2O/c1-7-5-9-10(6-8(7)2)14-11(13-9)3-4-12(14)15/h5-6H,3-4H2,1-2H3

Standard InChI Key:  STFLQOZNCYZSLT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 17  0  0  0  0  0  0  0  0999 V2000
    1.7375    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    2.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    1.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    3.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    1.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092    1.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2583    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931    2.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5383    3.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    2.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  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
  8  4  1  0
 11 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1093593

   6,7-Dimethyl-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: 200.24

Molecular Weight (Monoisotopic): 200.0950

AlogP: 2.24

#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: 1.78

CX LogP: 1.78

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.65

Np Likeness Score: -0.85

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