6-(3,4-Dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine

ID: ALA4454424

PubChem CID: 155524025

Max Phase: Preclinical

Molecular Formula: C22H20N2O3

Molecular Weight: 360.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cn3cc(-c4ccc(OC)c(OC)c4)ccc3n2)cc1

Standard InChI:  InChI=1S/C22H20N2O3/c1-25-18-8-4-15(5-9-18)19-14-24-13-17(7-11-22(24)23-19)16-6-10-20(26-2)21(12-16)27-3/h4-14H,1-3H3

Standard InChI Key:  XZCIASUJUIGTFI-UHFFFAOYSA-N

Molfile:  

 
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   15.9969  -21.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5822  -19.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5808  -21.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3529  -21.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4454424

   ---

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: 360.41

Molecular Weight (Monoisotopic): 360.1474

AlogP: 4.69

#Rotatable Bonds: 5

Polar Surface Area: 44.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.41

CX LogP: 3.97

CX LogD: 3.96

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -1.03

References

1. Quattrini L, Gelardi ELM, Coviello V, Sartini S, Ferraris DM, Mori M, Nakano I, Garavaglia S, La Motta C..  (2020)  Imidazo[1,2-a]pyridine Derivatives as Aldehyde Dehydrogenase Inhibitors: Novel Chemotypes to Target Glioblastoma Stem Cells.,  63  (9): [PMID:32223240] [10.1021/acs.jmedchem.9b01910]

Source

Source(1):

• Scientific Literature