7-methyl-3H-pyrrolo[3,2-f]quinolin-9(6H)-one

ID: ALA204001

PubChem CID: 44408836

Max Phase: Preclinical

Molecular Formula: C12H10N2O

Molecular Weight: 198.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(O)c2c(ccc3[nH]ccc32)n1

Standard InChI:  InChI=1S/C12H10N2O/c1-7-6-11(15)12-8-4-5-13-9(8)2-3-10(12)14-7/h2-6,13H,1H3,(H,14,15)

Standard InChI Key:  MYJAJFQCQNCTNS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -1.1899   -9.9577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024  -10.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899  -11.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649  -11.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476  -10.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726  -10.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -9.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726   -9.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -9.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -9.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911  -10.1301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256  -11.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759  -10.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476  -12.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274  -10.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  1 10  1  0
  5 10  1  0
 12 13  2  0
 11 13  1  0
  6 12  1  0
  7 11  1  0
  4 14  1  0
  2 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA204001

   7-Methyl-3,6-dihydropyrrolo[3,2-f]quinolin-9-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: 198.22

Molecular Weight (Monoisotopic): 198.0793

AlogP: 2.73

#Rotatable Bonds: ┄

Polar Surface Area: 48.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.53

CX Basic pKa: 1.76

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.58

Np Likeness Score: -0.11

References

1. Gasparotto V, Castagliuolo I, Chiarelotto G, Pezzi V, Montanaro D, Brun P, Palù G, Viola G, Ferlin MG..  (2006)  Synthesis and biological activity of 7-phenyl-6,9-dihydro-3H-pyrrolo[3,2-f]quinolin-9-ones: a new class of antimitotic agents devoid of aromatase activity.,  49  (6): [PMID:16539377] [10.1021/jm0510676]

Source

Source(1):

• Scientific Literature