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

ID: ALA3985896

PubChem CID: 57802788

Max Phase: Preclinical

Molecular Formula: C25H30Cl2N4O3

Molecular Weight: 505.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@H](C)CN1CCOC(COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2OC)C1

Standard InChI:  InChI=1S/C25H30Cl2N4O3/c1-4-16(2)12-31-7-8-33-18(13-31)14-34-24-11-22-19(10-23(24)32-3)25(29-15-28-22)30-17-5-6-20(26)21(27)9-17/h5-6,9-11,15-16,18H,4,7-8,12-14H2,1-3H3,(H,28,29,30)/t16-,18?/m1/s1

Standard InChI Key:  VWLDHVBJTHRWJI-PYUWXLGESA-N

Molfile:  

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   24.5237  -15.1436    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3985896

   N-(3,4-dichlorophenyl)-6-methoxy-7-[[4-[(2R)-2-methylbutyl]morpholin-2-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: 505.45

Molecular Weight (Monoisotopic): 504.1695

AlogP: 5.81

#Rotatable Bonds: 9

Polar Surface Area: 68.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.61

CX LogP: 5.90

CX LogD: 5.48

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.11

References

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

Source

Source(1):

• Patent Bioactivity Data