N-(4-(Dimethylcarbamoyl)phenyl)-2,4-dihydroxy-N-(4-hydroxybenzyl)benzamide

ID: ALA4540811

Chembl Id: CHEMBL4540811

PubChem CID: 151961601

Max Phase: Preclinical

Molecular Formula: C23H22N2O5

Molecular Weight: 406.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)c1ccc(N(Cc2ccc(O)cc2)C(=O)c2ccc(O)cc2O)cc1

Standard InChI:  InChI=1S/C23H22N2O5/c1-24(2)22(29)16-5-7-17(8-6-16)25(14-15-3-9-18(26)10-4-15)23(30)20-12-11-19(27)13-21(20)28/h3-13,26-28H,14H2,1-2H3

Standard InChI Key:  TYTXGPAMIGYEGN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4540811

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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: 406.44

Molecular Weight (Monoisotopic): 406.1529

AlogP: 3.35

#Rotatable Bonds: 5

Polar Surface Area: 101.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.82

CX Basic pKa: ┄

CX LogP: 3.04

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -0.89

References

1. Cho H, Shin I, Cho K, Yoon H, Yoon H, Yoo EK, Kim MJ, Park S, Lee IK, Kim ND, Sim T..  (2019)  Identification of Novel Resorcinol Amide Derivatives as Potent and Specific Pyruvate Dehydrogenase Kinase (PDHK) Inhibitors.,  62  (18): [PMID:31469962] [10.1021/acs.jmedchem.9b00565]

Source

Source(1):

• Scientific Literature