6-(3,5-Dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine

ID: ALA4441577

PubChem CID: 155514980

Max Phase: Preclinical

Molecular Formula: C22H20N2O3

Molecular Weight: 360.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cn3cc(-c4cc(OC)cc(OC)c4)ccc3n2)cc1

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

Standard InChI Key:  IHJONSSVOHRQHD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   28.9665  -21.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6745  -22.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3842  -21.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3813  -21.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6727  -20.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.0889  -23.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7965  -23.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7925  -21.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5006  -22.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5076  -23.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2882  -23.3175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7637  -22.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2769  -21.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.7943  -21.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9793  -21.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6703  -19.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9613  -19.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2584  -22.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5510  -21.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0305  -22.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.4461  -23.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4441577

   ---

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: 5.37

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