5-(2,2-diphenylacetyl)-1-(4-methoxy-3-methylbenzyl)-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

ID: ALA3613974

PubChem CID: 122189454

Max Phase: Preclinical

Molecular Formula: C30H31N3O4

Molecular Weight: 497.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2C=NC3CN(C(=O)C(c4ccccc4)c4ccccc4)C(C(=O)O)CC32)cc1C

Standard InChI:  InChI=1S/C30H31N3O4/c1-20-15-21(13-14-27(20)37-2)17-32-19-31-24-18-33(26(30(35)36)16-25(24)32)29(34)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-15,19,24-26,28H,16-18H2,1-2H3,(H,35,36)

Standard InChI Key:  PEHBGEUHZVBQKM-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3613974

   ---

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: 497.60

Molecular Weight (Monoisotopic): 497.2315

AlogP: 4.10

#Rotatable Bonds: 7

Polar Surface Area: 82.44

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.53

CX Basic pKa: 8.06

CX LogP: 2.47

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.53

Np Likeness Score: -0.34

References

1. 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(1):

• Scientific Literature