2-Amino-N-(2-chloro-5-{1-[1-(N,N-dimethylglycyl)piperidin-4-yl]-1H-pyrazol-4-yl}phenyl)-1,3-oxazole-4-carboxamide

ID: ALA4552597

PubChem CID: 135186876

Max Phase: Preclinical

Molecular Formula: C22H26ClN7O3

Molecular Weight: 471.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CC(=O)N1CCC(n2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1

Standard InChI:  InChI=1S/C22H26ClN7O3/c1-28(2)12-20(31)29-7-5-16(6-8-29)30-11-15(10-25-30)14-3-4-17(23)18(9-14)26-21(32)19-13-33-22(24)27-19/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H2,24,27)(H,26,32)

Standard InChI Key:  LCXGOCLJMHCEKC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.3145   -9.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827   -8.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956   -7.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392   -7.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409   -9.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6471   -7.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6785   -6.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6595   -7.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6580   -7.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6489   -6.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6474   -5.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6704   -7.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5478  -10.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0061  -11.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3001  -12.4662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1358  -12.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6775  -11.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7748  -13.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0688  -14.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5271  -15.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585  -16.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6914  -15.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9391  -13.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6365   -5.6196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -8.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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 20 25  1  0
 23 26  1  0
 26 27  1  0
 28 27  1  0
 28 29  1  0
 28 30  1  0
 26 31  2  0
 10 32  1  0
  2 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4552597

   ---

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: 471.95

Molecular Weight (Monoisotopic): 471.1786

AlogP: 2.75

#Rotatable Bonds: 6

Polar Surface Area: 122.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.93

CX Basic pKa: 7.50

CX LogP: 1.07

CX LogD: 0.72

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -1.84

References

1.  (2018)  Oxazole derivatives for use in the treatment of cancer, 

Source

Source(1):

• Patent Bioactivity Data