2,4-Bis-octadecanoylamino-benzoic acid

ID: ALA317483

Chembl Id: CHEMBL317483

PubChem CID: 44327211

Max Phase: Preclinical

Molecular Formula: C43H76N2O4

Molecular Weight: 685.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)c(NC(=O)CCCCCCCCCCCCCCCCC)c1

Standard InChI:  InChI=1S/C43H76N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(46)44-38-35-36-39(43(48)49)40(37-38)45-42(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37H,3-34H2,1-2H3,(H,44,46)(H,45,47)(H,48,49)

Standard InChI Key:  XZBQKRLJEMYIKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA317483

   2,4-Bis(octadecanoylamino)benzoic acid

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: 685.09

Molecular Weight (Monoisotopic): 684.5805

AlogP: 13.78

#Rotatable Bonds: 35

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.65

CX Basic pKa: ┄

CX LogP: 15.49

CX LogD: 12.17

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.06

Np Likeness Score: -0.39

References

1. Yoshiizumi K, Nakajima F, Dobashi R, Nishimura N, Ikeda S..  (2004)  2,4-Bis(octadecanoylamino)benzenesulfonic acid sodium salt as a novel scavenger receptor inhibitor with low molecular weight.,  14  (11): [PMID:15125934] [10.1016/j.bmcl.2004.03.082]

Source

Source(1):

• Scientific Literature