7-{(3-ethoxy-4-methoxyphenyl)[(4-methyl-2-pyridinyl)amino]methyl}-2-methyl-8-quinolinol

ID: ALA4567881

PubChem CID: 2943886

Max Phase: Preclinical

Molecular Formula: C26H27N3O3

Molecular Weight: 429.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cc(C(Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2O)ccc1OC

Standard InChI:  InChI=1S/C26H27N3O3/c1-5-32-22-15-19(9-11-21(22)31-4)24(29-23-14-16(2)12-13-27-23)20-10-8-18-7-6-17(3)28-25(18)26(20)30/h6-15,24,30H,5H2,1-4H3,(H,27,29)

Standard InChI Key:  DFGDEHMIIPYKSL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.9044   -4.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6121   -4.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044   -3.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3150   -4.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225   -4.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0213   -5.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4894   -4.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0751   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676   -3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746   -5.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663   -5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   -3.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1409   -4.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1967   -3.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1994   -2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4926   -1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839   -2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939   -3.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4929   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  5  6  1  0
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  8  7  2  0
  7  3  1  0
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  1 14  2  0
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 18  1  1  0
 15 19  1  0
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 16 22  1  0
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  7 24  1  0
 12 25  1  0
  4 26  1  0
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 29 30  1  0
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 31 26  1  0
 28 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4567881

   7-[(3-Ethoxy-4-methoxyphenyl)-[(4-methylpyridin-2-yl)amino]methyl]-2-methylquinolin-8-ol

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: 429.52

Molecular Weight (Monoisotopic): 429.2052

AlogP: 5.56

#Rotatable Bonds: 7

Polar Surface Area: 76.50

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.57

CX Basic pKa: 7.28

CX LogP: 4.68

CX LogD: 4.59

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.00

References

1.  (2018)  HTS Assay for Identifying Small Molecule Inhibitors of RAD52 and Uses of Identified Small Molecule Inhibitors for Treatment and Prevention of BRCA-Deficient Malignancies, 

Source

Source(1):

• Patent Bioactivity Data