N,N-diethyl-2,4-dihydroxy-6-(2-(naphthalen-2-yl)ethyl)benzamide

ID: ALA2334672

Chembl Id: CHEMBL2334672

PubChem CID: 71720044

Max Phase: Preclinical

Molecular Formula: C23H25NO3

Molecular Weight: 363.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)c1c(O)cc(O)cc1CCc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C23H25NO3/c1-3-24(4-2)23(27)22-19(14-20(25)15-21(22)26)12-10-16-9-11-17-7-5-6-8-18(17)13-16/h5-9,11,13-15,25-26H,3-4,10,12H2,1-2H3

Standard InChI Key:  VDHNSHKKROVEOA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2334672

   N,N-diethyl-2,4-dihydroxy-6-(2-naphthalen-2-ylethyl)benzamide

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: 363.46

Molecular Weight (Monoisotopic): 363.1834

AlogP: 4.52

#Rotatable Bonds: 6

Polar Surface Area: 60.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.13

CX Basic pKa: ┄

CX LogP: 5.55

CX LogD: 5.48

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: 0.09

References

1. Mamidyala SK, Ramu S, Huang JX, Robertson AA, Cooper MA..  (2013)  Efficient synthesis of anacardic acid analogues and their antibacterial activities.,  23  (6): [PMID:23416004] [10.1016/j.bmcl.2013.01.074]

2.  (2018)  Inhibitors of sox18 protein activity for treating angiogenesis- and/or lymphangiogenesis-related diseases, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data