N-((1H-benzo[d]imidazol-2-yl)methyl)-5-chloro-N-(4-(dimethylcarbamoyl)phenyl)-2,4-dihydroxybenzamide

ID: ALA3732681

PubChem CID: 127037322

Max Phase: Preclinical

Molecular Formula: C24H21ClN4O4

Molecular Weight: 464.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)c1ccc(N(Cc2nc3ccccc3[nH]2)C(=O)c2cc(Cl)c(O)cc2O)cc1

Standard InChI:  InChI=1S/C24H21ClN4O4/c1-28(2)23(32)14-7-9-15(10-8-14)29(13-22-26-18-5-3-4-6-19(18)27-22)24(33)16-11-17(25)21(31)12-20(16)30/h3-12,30-31H,13H2,1-2H3,(H,26,27)

Standard InChI Key:  NVMRMTUKPWDCRL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3732681

   ---

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: 464.91

Molecular Weight (Monoisotopic): 464.1251

AlogP: 4.18

#Rotatable Bonds: 5

Polar Surface Area: 109.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.99

CX Basic pKa: 5.03

CX LogP: 3.31

CX LogD: 2.72

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.45

References

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

Source

Source(1):

• Patent Bioactivity Data