N-(4-benzamidophenyl)-N-benzyl-2,4-dihydroxybenzamide

ID: ALA3729038

PubChem CID: 117967600

Max Phase: Preclinical

Molecular Formula: C27H22N2O4

Molecular Weight: 438.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)c1ccccc1

Standard InChI:  InChI=1S/C27H22N2O4/c30-23-15-16-24(25(31)17-23)27(33)29(18-19-7-3-1-4-8-19)22-13-11-21(12-14-22)28-26(32)20-9-5-2-6-10-20/h1-17,30-31H,18H2,(H,28,32)

Standard InChI Key:  IKLNJRXCVOZSOK-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3729038

   N-(4-benzamidophenyl)-N-benzyl-2,4-dihydroxybenzamide

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: 438.48

Molecular Weight (Monoisotopic): 438.1580

AlogP: 5.20

#Rotatable Bonds: 6

Polar Surface Area: 89.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.83

CX Basic pKa: ┄

CX LogP: 5.14

CX LogD: 5.00

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -1.08

References

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

Source

Source(1):

• Patent Bioactivity Data