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

ID: ALA3985163

PubChem CID: 53630953

Max Phase: Preclinical

Molecular Formula: C23H22Cl2N6O3

Molecular Weight: 501.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCc1noc(C2CCCNC2)n1

Standard InChI:  InChI=1S/C23H22Cl2N6O3/c1-32-19-8-15-18(27-12-28-22(15)29-14-4-5-16(24)17(25)7-14)9-20(19)33-11-21-30-23(34-31-21)13-3-2-6-26-10-13/h4-5,7-9,12-13,26H,2-3,6,10-11H2,1H3,(H,27,28,29)

Standard InChI Key:  SHKAUSIXYOWPKS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   35.2708   -3.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2680   -2.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5593   -1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.3855   -1.1127    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.7376   -4.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1454   -5.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9443   -5.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9216   -5.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.7797   -4.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6300   -5.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0
 33 34  1  0
 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3985163

   N-(3,4-dichlorophenyl)-6-(methyloxy)-7-{[(5-piperidin-3-yl-1,2,4-oxadiazol-3-yl)methyl]oxy}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: 501.37

Molecular Weight (Monoisotopic): 500.1130

AlogP: 5.12

#Rotatable Bonds: 7

Polar Surface Area: 107.22

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 4.40

CX LogD: 2.51

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -1.46

References

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

Source

Source(1):

• Patent Bioactivity Data