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

ID: ALA4483613

PubChem CID: 146257779

Max Phase: Preclinical

Molecular Formula: C23H28ClN7O3

Molecular Weight: 485.98

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H28ClN7O3/c1-29(2)8-7-21(32)30-9-5-17(6-10-30)31-13-16(12-26-31)15-3-4-18(24)19(11-15)27-22(33)20-14-34-23(25)28-20/h3-4,11-14,17H,5-10H2,1-2H3,(H2,25,28)(H,27,33)

Standard InChI Key:  ILXQRUQITMSJHV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.2842   -6.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437   -5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729   -4.7882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432   -5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4368   -6.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6756   -4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7528   -3.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7322   -4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7264   -3.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1727   -9.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4861  -10.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2958   -9.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8304   -8.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682  -11.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2432  -12.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7086  -13.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0220  -14.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8317  -13.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5040  -15.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1202  -11.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6929   -3.0099    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -5.4726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 20 25  1  0
 23 26  1  0
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 28 27  1  0
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 29 30  1  0
 29 31  1  0
 26 32  2  0
 10 33  1  0
  2 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483613

   ---

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: 485.98

Molecular Weight (Monoisotopic): 485.1942

AlogP: 3.14

#Rotatable Bonds: 7

Polar Surface Area: 122.52

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.93

CX Basic pKa: 9.15

CX LogP: 1.31

CX LogD: -0.44

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -1.75

References

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

Source

Source(1):

• Patent Bioactivity Data