2-(pyridin-2-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one

ID: ALA5208324

PubChem CID: 168295753

Max Phase: Preclinical

Molecular Formula: C12H11N3O

Molecular Weight: 213.24

Names and Identifiers

Canonical SMILES:  O=C1NCCc2[nH]c(-c3ccccn3)cc21

Standard InChI:  InChI=1S/C12H11N3O/c16-12-8-7-11(10-3-1-2-5-13-10)15-9(8)4-6-14-12/h1-3,5,7,15H,4,6H2,(H,14,16)

Standard InChI Key:  LFFASNSONZIWBB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -1.8740    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    0.3102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -1.0710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  2  0
 12  5  1  0
 13 12  1  0
 13  3  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 16  2  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5208324

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 213.24

Molecular Weight (Monoisotopic): 213.0902

AlogP: 1.36

#Rotatable Bonds: 1

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.70

CX Basic pKa: 4.08

CX LogP: 0.59

CX LogD: 0.59

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.75

Np Likeness Score: -0.60

References

1. Scott F, Fala AM, Takarada JE, Ficu MP, Pennicott LE, Reuillon TD, Couñago RM, Massirer KB, Elkins JM, Ward SE..  (2022)  Development of dihydropyrrolopyridinone-based PKN2/PRK2 chemical tools to enable drug discovery.,  60  [PMID:35104640] [10.1016/j.bmcl.2022.128588]

Source

Source(1):

• Scientific Literature