1-(pyridin-4-yl)imidazo[1,5-a]pyridine-3-carboxamide

ID: ALA3746484

PubChem CID: 127040260

Max Phase: Preclinical

Molecular Formula: C13H10N4O

Molecular Weight: 238.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1nc(-c2ccncc2)c2ccccn12

Standard InChI:  InChI=1S/C13H10N4O/c14-12(18)13-16-11(9-4-6-15-7-5-9)10-3-1-2-8-17(10)13/h1-8H,(H2,14,18)

Standard InChI Key:  ARICZFDHNYPVCC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -3.5218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606   -2.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698    4.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    5.5424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    5.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    3.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  1  0
 10 12  2  0
  9 10  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  7 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3746484

   ---

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: 238.25

Molecular Weight (Monoisotopic): 238.0855

AlogP: 1.50

#Rotatable Bonds: 2

Polar Surface Area: 73.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.73

CX Basic pKa: 3.88

CX LogP: 0.45

CX LogD: 0.45

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -1.21

References

1. Adams M, Kobayashi T, Lawson JD, Saitoh M, Shimokawa K, Bigi SV, Hixon MS, Smith CR, Tatamiya T, Goto M, Russo J, Grimshaw CE, Swann S..  (2016)  Fragment-based drug discovery of potent and selective MKK3/6 inhibitors.,  26  (3): [PMID:26704264] [10.1016/j.bmcl.2015.11.054]

Source

Source(1):

• Scientific Literature