2,4-dihydroxy-N-(4-methoxyphenyl)-N-methylbenzamide

ID: ALA4061698

Chembl Id: CHEMBL4061698

PubChem CID: 67932020

Max Phase: Preclinical

Molecular Formula: C15H15NO4

Molecular Weight: 273.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(N(C)C(=O)c2ccc(O)cc2O)cc1

Standard InChI:  InChI=1S/C15H15NO4/c1-16(10-3-6-12(20-2)7-4-10)15(19)13-8-5-11(17)9-14(13)18/h3-9,17-18H,1-2H3

Standard InChI Key:  KNKGXDUKUWVGRE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4061698

   2,4-dihydroxy-N-(4-methoxyphenyl)-N-methylbenzamide

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: 273.29

Molecular Weight (Monoisotopic): 273.1001

AlogP: 2.38

#Rotatable Bonds: 3

Polar Surface Area: 70.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.83

CX Basic pKa: ┄

CX LogP: 2.16

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.90

Np Likeness Score: -0.63

References

1. Brough PA, Baker L, Bedford S, Brown K, Chavda S, Chell V, D'Alessandro J, Davies NG, Davis B, Le Strat L, Macias AT, Maddox D, Mahon PC, Massey AJ, Matassova N, McKenna S, Meissner JW, Moore JD, Murray JB, Northfield CJ, Parry C, Parsons R, Roughley SD, Shaw T, Simmonite H, Stokes S, Surgenor A, Stefaniak E, Robertson A, Wang Y, Webb P, Whitehead N, Wood M..  (2017)  Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.,  60  (6): [PMID:28199108] [10.1021/acs.jmedchem.6b01478]

Source

Source(1):

• Scientific Literature