ID: ALA96863

Max Phase: Preclinical

Molecular Formula: C34H59N2NaO5S

Molecular Weight: 608.93

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C34H60N2O5S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)35-30-27-28-32(42(39,40)41)31(29-30)36-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2;/h27-29H,3-26H2,1-2H3,(H,35,37)(H,36,38)(H,39,40,41);/q;+1/p-1

Standard InChI Key:  RLWBDVFXIMFDTQ-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: 608.93

Molecular Weight (Monoisotopic): 608.4223

AlogP: 10.21

#Rotatable Bonds: 27

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: 9.64

CX LogD: 9.08

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.07

Np Likeness Score: -0.57

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