US8975265, 8-1

ID: ALA3703160

PubChem CID: 89706019

Max Phase: Preclinical

Molecular Formula: C28H29N3O

Molecular Weight: 423.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)CCc1ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2c1

Standard InChI:  InChI=1S/C28H29N3O/c1-2-24(32)15-9-20-10-16-25-30-26(27(31(25)19-20)22-7-4-3-5-8-22)21-11-13-23(14-12-21)28(29)17-6-18-28/h3-5,7-8,10-14,16,19H,2,6,9,15,17-18,29H2,1H3

Standard InChI Key:  QPZLPAWHYDKCJE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.9292   -5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4450    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1096   -1.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2626    1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7369    1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0134   -0.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -2.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -3.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781   -4.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -5.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -5.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -3.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
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 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 12 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 24 31  1  0
 31 10  1  0
 31 32  1  0
 32  7  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3703160

   1-[2-[4-(1-Aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-a]pyridin-6-yl]pentan-3-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: 423.56

Molecular Weight (Monoisotopic): 423.2311

AlogP: 5.92

#Rotatable Bonds: 7

Polar Surface Area: 60.39

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.53

CX LogP: 5.43

CX LogD: 3.35

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -0.28

References

1.  (2015)  Substituted imidazo[1,2-a]pyrimidines and ‚Äîpyridines, 

Source

Source(1):

• BindingDB Database