4-(2-(6-(morpholine-4-carbonyl)naphthalen-2-yl)ethylamino)quinazoline-6-carbonitrile

ID: ALA4878874

PubChem CID: 71679652

Max Phase: Preclinical

Molecular Formula: C26H23N5O2

Molecular Weight: 437.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2ncnc(NCCc3ccc4cc(C(=O)N5CCOCC5)ccc4c3)c2c1

Standard InChI:  InChI=1S/C26H23N5O2/c27-16-19-2-6-24-23(14-19)25(30-17-29-24)28-8-7-18-1-3-21-15-22(5-4-20(21)13-18)26(32)31-9-11-33-12-10-31/h1-6,13-15,17H,7-12H2,(H,28,29,30)

Standard InChI Key:  YYKNXRLEIIIMFO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.1787   -7.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8867   -7.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8849   -6.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5935   -6.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.2986   -7.9493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0104   -7.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0116   -6.7216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3009   -6.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.1287   -3.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1272   -3.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8303   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5354   -3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5330   -3.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8293   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2396   -2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9486   -3.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.2369   -1.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9449   -3.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6498   -4.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3586   -3.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.3579   -3.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6484   -2.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
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  9 10  2  0
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  1 11  1  0
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 15 16  1  0
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 20 21  1  0
 21 22  2  0
 22 23  1  0
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 24 25  1  0
 25 20  2  0
 26 27  1  0
 26 28  2  0
 24 26  1  0
 27 29  1  0
 27 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878874

   4-[2-[6-(Morpholine-4-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 437.50

Molecular Weight (Monoisotopic): 437.1852

AlogP: 3.78

#Rotatable Bonds: 5

Polar Surface Area: 91.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.62

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -1.49

References

1.  (2019)  Cdk8/cdk19 selective inhibitors and their use in anti-metastatic and chemopreventive methods for cancer, 

Source

Source(1):

• Patent Bioactivity Data