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

ID: ALA4545699

PubChem CID: 135188175

Max Phase: Preclinical

Molecular Formula: C24H30ClN7O3

Molecular Weight: 500.00

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H30ClN7O3/c1-30(2)9-3-4-22(33)31-10-7-18(8-11-31)32-14-17(13-27-32)16-5-6-19(25)20(12-16)28-23(34)21-15-35-24(26)29-21/h5-6,12-15,18H,3-4,7-11H2,1-2H3,(H2,26,29)(H,28,34)

Standard InChI Key:  ULOCUQHMLPFQHT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4545699

   ---

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: 500.00

Molecular Weight (Monoisotopic): 499.2099

AlogP: 3.53

#Rotatable Bonds: 8

Polar Surface Area: 122.52

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.93

CX Basic pKa: 9.65

CX LogP: 1.60

CX LogD: -0.63

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.49

Np Likeness Score: -1.72

References

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

Source

Source(1):

• Patent Bioactivity Data