N'-cyano-2-({[4-[(3,4-dichlorophenyl)amino]-6-(methyloxy)quinazolin-7-yl]oxy}methyl)-N-[2-(methyloxy)ethyl]morpholine-4-carboximidamide

ID: ALA3986102

PubChem CID: 57802864

Max Phase: Preclinical

Molecular Formula: C25H27Cl2N7O4

Molecular Weight: 560.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCN/C(=N\C#N)N1CCOC(COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2OC)C1

Standard InChI:  InChI=1S/C25H27Cl2N7O4/c1-35-7-5-29-25(30-14-28)34-6-8-37-17(12-34)13-38-23-11-21-18(10-22(23)36-2)24(32-15-31-21)33-16-3-4-19(26)20(27)9-16/h3-4,9-11,15,17H,5-8,12-13H2,1-2H3,(H,29,30)(H,31,32,33)

Standard InChI Key:  ALVFQMWHUJBCDD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   33.7108  -17.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.5929  -18.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.4778  -20.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3555  -18.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5391  -16.7898    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   36.5298  -15.1518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.1765  -18.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3578  -18.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6465  -19.2440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9400  -18.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2335  -18.4236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 33 38  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA3986102

   N-cyano-2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-N'-(2-methoxyethyl)morpholine-4-carboximidamide

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: 560.44

Molecular Weight (Monoisotopic): 559.1502

AlogP: 3.84

#Rotatable Bonds: 9

Polar Surface Area: 126.15

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.96

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: -1.28

References

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

Source

Source(1):

• Patent Bioactivity Data