2,3,4a,5,6,7,8,8a-octahydro-1H-benzo[d]pyrrolo[1,2-a]imidazol-1-one

ID: ALA1090533

PubChem CID: 46884509

Max Phase: Preclinical

Molecular Formula: C10H14N2O

Molecular Weight: 178.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CCC2=NC3CCCCC3N12

Standard InChI:  InChI=1S/C10H14N2O/c13-10-6-5-9-11-7-3-1-2-4-8(7)12(9)10/h7-8H,1-6H2

Standard InChI Key:  LVOCNRIGOUFXAF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 15  0  0  0  0  0  0  0  0999 V2000
   -5.0459    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984    2.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    2.3549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    1.0842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346    3.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390    2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    2.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  1  0
  8  4  1  0
  2  3  1  0
  2  7  2  0
  8  9  1  0
  3  1  1  0
  4  5  1  0
  1  5  1  0
  4  2  1  0
  5  6  2  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1090533

   2,3,4a,5,6,7,8,8a-Octahydropyrrolo[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: 178.23

Molecular Weight (Monoisotopic): 178.1106

AlogP: 1.33

#Rotatable Bonds: ┄

Polar Surface Area: 32.67

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.41

CX LogP: 0.71

CX LogD: 0.67

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.55

Np Likeness Score: -0.13

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