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

ID: ALA5187643

PubChem CID: 168278235

Max Phase: Preclinical

Molecular Formula: C15H17N3O

Molecular Weight: 255.32

Names and Identifiers

Canonical SMILES:  CC(C)n1c(-c2ccncc2)cc2c1CCNC2=O

Standard InChI:  InChI=1S/C15H17N3O/c1-10(2)18-13-5-8-17-15(19)12(13)9-14(18)11-3-6-16-7-4-11/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,17,19)

Standard InChI Key:  MUKIIGVLQHTSFA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -1.8740    1.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593    0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796   -0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -0.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    0.6069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -1.8445    0.0000 C   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
 12 17  1  0
 17 18  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5187643

   ---

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: 255.32

Molecular Weight (Monoisotopic): 255.1372

AlogP: 2.42

#Rotatable Bonds: 2

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.05

CX LogP: 1.21

CX LogD: 1.20

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -0.51

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