N-phenyl-6-(pyridin-2-yl)imidazo[1,2-a]pyridine-2-carboxamide

ID: ALA4472621

Chembl Id: CHEMBL4472621

PubChem CID: 68779277

Max Phase: Preclinical

Molecular Formula: C19H14N4O

Molecular Weight: 314.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)c1cn2cc(-c3ccccn3)ccc2n1

Standard InChI:  InChI=1S/C19H14N4O/c24-19(21-15-6-2-1-3-7-15)17-13-23-12-14(9-10-18(23)22-17)16-8-4-5-11-20-16/h1-13H,(H,21,24)

Standard InChI Key:  VMCCGRKQGHMWMG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4472621

   N-phenyl-6-(pyrid-2-yl)imidazo[1,2-a]pyridine-2-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 314.35

Molecular Weight (Monoisotopic): 314.1168

AlogP: 3.65

#Rotatable Bonds: 3

Polar Surface Area: 59.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.21

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -2.06

References

1. Lesuisse D, Malanda A, Peyronel JF, Evanno Y, Lardenois P, De-Peretti D, Abécassis PY, Barnéoud P, Brunel P, Burgevin MC, Cegarra C, Auger F, Dommergue A, Lafon C, Even L, Tsi J, Luc TPH, Almario A, Olivier A, Castel MN, Taupin V, Rooney T, Vigé X..  (2019)  Development of a novel NURR1/NOT agonist from hit to lead and candidate for the potential treatment of Parkinson's disease.,  29  (7): [PMID:30773432] [10.1016/j.bmcl.2019.01.024]

2. Munoz-Tello P, Lin H, Khan P, de Vera IMS, Kamenecka TM, Kojetin DJ..  (2020)  Assessment of NR4A Ligands That Directly Bind and Modulate the Orphan Nuclear Receptor Nurr1.,  63  (24.0): [PMID:33289551] [10.1021/acs.jmedchem.0c00894]

Source

Source(1):

• Scientific Literature