1H-imidazo[4,5-b]pyridine

ID: ALA4476663

Cas Number: 273-21-2

PubChem CID: 67504

Product Number: A113516, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H5N3

Molecular Weight: 119.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1cnc2[nH]cnc2c1

Standard InChI:  InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)

Standard InChI Key:  GAMYYCRTACQSBR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

  9 10  0  0  0  0  0  0  0  0999 V2000
    0.5826  -14.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826  -15.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932  -15.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989  -15.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989  -14.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906  -14.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775  -14.3499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590  -15.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775  -15.6738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476663

   4-Azabenzimidazole

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: 119.13

Molecular Weight (Monoisotopic): 119.0483

AlogP: 0.96

#Rotatable Bonds: ┄

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.97

CX Basic pKa: 2.84

CX LogP: 0.41

CX LogD: 0.41

Aromatic Rings: 2

Heavy Atoms: 9

QED Weighted: 0.56

Np Likeness Score: -1.08

References

1. Wiedmer L, Schärer C, Spiliotopoulos D, Hürzeler M, Śledź P, Caflisch A..  (2019)  Ligand retargeting by binding site analogy.,  175  [PMID:31077996] [10.1016/j.ejmech.2019.04.037]

2. Vanda D, Zajdel P, Soural M..  (2019)  Imidazopyridine-based selective and multifunctional ligands of biological targets associated with psychiatric and neurodegenerative diseases.,  181  [PMID:31404862] [10.1016/j.ejmech.2019.111569]

Source

Source(1):

• Scientific Literature