N-(4-(N-benzyl-2,4-dihydroxybenzamido)phenyl)-5-methylisoxazole-3-carboxamide

ID: ALA3732168

PubChem CID: 117972711

Max Phase: Preclinical

Molecular Formula: C25H21N3O5

Molecular Weight: 443.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)Nc2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)no1

Standard InChI:  InChI=1S/C25H21N3O5/c1-16-13-22(27-33-16)24(31)26-18-7-9-19(10-8-18)28(15-17-5-3-2-4-6-17)25(32)21-12-11-20(29)14-23(21)30/h2-14,29-30H,15H2,1H3,(H,26,31)

Standard InChI Key:  QQTADJLFBFQMHE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3732168

   N-[4-[benzyl-(2,4-dihydroxybenzoyl)amino]phenyl]-5-methyl-1,2-oxazole-3-carboxamide

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: 443.46

Molecular Weight (Monoisotopic): 443.1481

AlogP: 4.49

#Rotatable Bonds: 6

Polar Surface Area: 115.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.83

CX Basic pKa: ┄

CX LogP: 4.09

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.61

References

1.  (2015)  Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, 

Source

Source(1):

• Patent Bioactivity Data