N-(3,4-dichlorophenyl)-6-(methyloxy)-7-[({5-[4-(methyloxy)phenyl]-1,2,4-oxadiazol-3-yl}methyl)oxy]quinazolin-4-amine

ID: ALA3985840

PubChem CID: 57802896

Max Phase: Preclinical

Molecular Formula: C25H19Cl2N5O4

Molecular Weight: 524.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc(COc3cc4ncnc(Nc5ccc(Cl)c(Cl)c5)c4cc3OC)no2)cc1

Standard InChI:  InChI=1S/C25H19Cl2N5O4/c1-33-16-6-3-14(4-7-16)25-31-23(32-36-25)12-35-22-11-20-17(10-21(22)34-2)24(29-13-28-20)30-15-5-8-18(26)19(27)9-15/h3-11,13H,12H2,1-2H3,(H,28,29,30)

Standard InChI Key:  VKCKBMWVXBACHI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   24.0502  -12.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3415  -11.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1676  -11.0469    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.8092  -13.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1025  -13.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3565  -13.1882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8112  -13.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2215  -14.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0203  -14.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0028  -13.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6694  -12.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7159  -14.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5270  -14.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5646  -13.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 23  1  0
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 25 26  2  0
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 29 30  2  0
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 32 35  1  0
 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3985840

   N-(3,4-dichlorophenyl)-6-methoxy-7-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]quinazolin-4-amine

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: 524.36

Molecular Weight (Monoisotopic): 523.0814

AlogP: 6.33

#Rotatable Bonds: 8

Polar Surface Area: 104.42

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.93

CX LogP: 5.88

CX LogD: 5.88

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.49

References

1.  (2009)  Receptor-type kinase modulators and methods of use, 

Source

Source(1):

• Patent Bioactivity Data