4,5,6,7-Tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

ID: ALA152548

Chembl Id: CHEMBL152548

Cas Number: 495-77-2

PubChem CID: 363935

Max Phase: Preclinical

Molecular Formula: C7H9N3O2

Molecular Weight: 167.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C1Cc2[nH]cnc2CN1

Standard InChI:  InChI=1S/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12)

Standard InChI Key:  YCFJXOFFQLPCHD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA152548

   4,5,6,7-Tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

Molecule Features

Natural Product: Yes

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: 167.17

Molecular Weight (Monoisotopic): 167.0695

AlogP: -0.49

#Rotatable Bonds: 1

Polar Surface Area: 78.01

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.31

CX Basic pKa: 7.80

CX LogP: -3.50

CX LogD: -3.58

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.53

Np Likeness Score: -0.01

References

1. Guzman F, Cain M, Larscheid P, Hagen T, Cook JM, Schweri M, Skolnick P, Paul SM..  (1984)  Biomimetic approach to potential benzodiazepine receptor agonists and antagonists.,  27  (5): [PMID:6325688] [10.1021/jm00371a002]

2. PubChem BioAssay data set, 

3. Dymińska L..  (2015)  Imidazopyridines as a source of biological activity and their pharmacological potentials-Infrared and Raman spectroscopic evidence of their content in pharmaceuticals and plant materials.,  23  (18): [PMID:26314922] [10.1016/j.bmc.2015.07.045]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays