ID: ALA95043

Max Phase: Preclinical

Molecular Formula: C42H75N2NaO5S

Molecular Weight: 721.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[O-])c(NC(=O)CCCCCCCCCCCCCCCCC)c1.[Na+]

Standard InChI:  InChI=1S/C42H76N2O5S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)43-38-35-36-40(50(47,48)49)39(37-38)44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-37H,3-34H2,1-2H3,(H,43,45)(H,44,46)(H,47,48,49);/q;+1/p-1

Standard InChI Key:  VQJTYWBCYLBKBP-UHFFFAOYSA-M

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

Properties

Molecular Weight: 721.15

Molecular Weight (Monoisotopic): 720.5475

AlogP: 13.33

#Rotatable Bonds: 35

Polar Surface Area: 112.57

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.93

CX Basic pKa:

CX LogP: 13.20

CX LogD: 12.64

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.05

Np Likeness Score: -0.48

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