ID: ALA94849

Max Phase: Preclinical

Molecular Formula: C35H69N2NaO6S

Molecular Weight: 647.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)NC(COS(=O)(=O)[O-])C(=O)NCCCCCCCCCCCCCC.[Na+]

Standard InChI:  InChI=1S/C35H70N2O6S.Na/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-34(38)37-33(32-43-44(40,41)42)35(39)36-31-29-27-25-23-21-16-14-12-10-8-6-4-2;/h33H,3-32H2,1-2H3,(H,36,39)(H,37,38)(H,40,41,42);/q;+1/p-1

Standard InChI Key:  JHBPLONTRQUAAE-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: 647.02

Molecular Weight (Monoisotopic): 646.4955

AlogP: 9.37

#Rotatable Bonds: 34

Polar Surface Area: 121.80

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.88

CX Basic pKa:

CX LogP: 9.25

CX LogD: 8.43

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.05

Np Likeness Score: 0.16

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