methyl 5-methyl-2-(pyridin-4-yl)benzoate

ID: ALA5272278

Max Phase: Preclinical

Molecular Formula: C14H13NO2

Molecular Weight: 227.26

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(C)ccc1-c1ccncc1

Standard InChI:  InChI=1S/C14H13NO2/c1-10-3-4-12(11-5-7-15-8-6-11)13(9-10)14(16)17-2/h3-9H,1-2H3

Standard InChI Key:  GJXTWMADTUIRAH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.1339   -0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804   -0.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804   -1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -1.8299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -0.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    2.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    1.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    1.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    3.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096    1.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -0.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  1  7  1  0
  3  4  2  0
  4  5  1  0
 11 12  2  0
 12 13  1  0
 12  7  1  0
 10 14  1  0
 13 15  1  0
 15 16  1  0
 13 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5272278

   ---

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: 227.26

Molecular Weight (Monoisotopic): 227.0946

AlogP: 2.84

#Rotatable Bonds: 2

Polar Surface Area: 39.19

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.65

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.74

Np Likeness Score: -0.62

References

1. Koike T, Yoshikawa M, Ando HK, Farnaby W, Nishi T, Watanabe E, Yano J, Miyamoto M, Kondo S, Ishii T, Kuroita T..  (2021)  Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H).,  64  (16.0): [PMID:34387987] [10.1021/acs.jmedchem.1c00864]

Source

Source(1):

• Scientific Literature