N-(3,4-dichloropheny)-6-(methyloxy)-7-({[4-(2-methylpentanoyl)morpholin-2-yl]methyl}oxy)quinazolin-4-amine

ID: ALA3986123

PubChem CID: 57802750

Max Phase: Preclinical

Molecular Formula: C26H30Cl2N4O4

Molecular Weight: 533.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC(C)C(=O)N1CCOC(COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2OC)C1

Standard InChI:  InChI=1S/C26H30Cl2N4O4/c1-4-5-16(2)26(33)32-8-9-35-18(13-32)14-36-24-12-22-19(11-23(24)34-3)25(30-15-29-22)31-17-6-7-20(27)21(28)10-17/h6-7,10-12,15-16,18H,4-5,8-9,13-14H2,1-3H3,(H,29,30,31)

Standard InChI Key:  VBRGKAXLFVNGHF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   36.9086  -12.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9043  -11.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.1953  -11.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.0237  -10.4421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.9564  -12.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0144   -8.8041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.2518  -12.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5465  -12.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5430  -13.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2509  -14.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9623  -13.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8424  -11.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1287  -13.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3986123

   1-[2-[[4-(3,4-Dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]-2-methylpentan-1-one

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: 533.46

Molecular Weight (Monoisotopic): 532.1644

AlogP: 5.73

#Rotatable Bonds: 9

Polar Surface Area: 85.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.62

CX LogP: 5.57

CX LogD: 5.57

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -1.10

References

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

Source

Source(1):

• Patent Bioactivity Data