8-Cyclopentyl-6-ethoxymethyl-2-(3,4,5,6-tetrahydro-2H-[1,3']bipyridinyl-6,-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one

ID: ALA3979462

PubChem CID: 134152236

Max Phase: Preclinical

Molecular Formula: C25H32N6O2

Molecular Weight: 448.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOCc1cc2cnc(NC3CCCCN3c3cccnc3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C25H32N6O2/c1-2-33-17-19-14-18-15-27-25(29-23(18)31(24(19)32)20-8-3-4-9-20)28-22-11-5-6-13-30(22)21-10-7-12-26-16-21/h7,10,12,14-16,20,22H,2-6,8-9,11,13,17H2,1H3,(H,27,28,29)

Standard InChI Key:  SHDOXKQVNTWZCX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    9.7525   -9.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4615   -9.6035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1665   -9.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1665   -8.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4615   -7.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8756   -7.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5847   -8.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5847   -9.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8756   -9.6035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2938   -9.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6293  -10.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3384  -10.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3384  -11.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6293  -12.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9202  -11.6465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2938   -7.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2938   -7.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5847   -6.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5847   -5.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8756  -10.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5347  -10.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2842  -11.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4670  -11.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2165  -10.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  2  0
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  9 10  1  0
  3 10  1  0
  4  7  1  0
  9 11  2  0
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 16 17  1  0
 17 18  1  0
 13 18  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 18 20  1  0
 12 17  1  0
  1 12  1  0
 27 28  1  0
 26 27  1  0
 25 26  1  0
  8 25  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 29 33  1  0
 10 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3979462

   ---

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: 448.57

Molecular Weight (Monoisotopic): 448.2587

AlogP: 4.27

#Rotatable Bonds: 7

Polar Surface Area: 85.17

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.62

CX Basic pKa: 5.52

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: -0.82

References

1.  (2003)  2-(Pyridin-2-ylamino)-pyrido[2,3-d]pyrimidin-7-ones, 

Source

Source(1):

• Patent Bioactivity Data