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

ID: ALA5182853

PubChem CID: 168284092

Max Phase: Preclinical

Molecular Formula: C15H17N3O

Molecular Weight: 255.32

Names and Identifiers

Canonical SMILES:  CCn1c(-c2ccncc2)cc2c1CCN(C)C2=O

Standard InChI:  InChI=1S/C15H17N3O/c1-3-18-13-6-9-17(2)15(19)12(13)10-14(18)11-4-7-16-8-5-11/h4-5,7-8,10H,3,6,9H2,1-2H3

Standard InChI Key:  XRRPSTKWKIHULC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -1.5167    1.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167    0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459    0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -0.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    0.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -1.6596    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
 16 17  1  0
 12 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5182853

   ---

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: 2.20

#Rotatable Bonds: 2

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.06

CX LogP: 1.01

CX LogD: 1.01

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.82

Np Likeness Score: -0.82

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