ID: ALA96749

Max Phase: Preclinical

Molecular Formula: C26H43N2NaO5S

Molecular Weight: 496.71

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H44N2O5S.Na/c1-3-5-7-9-11-13-15-17-25(29)27-22-19-20-24(34(31,32)33)23(21-22)28-26(30)18-16-14-12-10-8-6-4-2;/h19-21H,3-18H2,1-2H3,(H,27,29)(H,28,30)(H,31,32,33);/q;+1/p-1

Standard InChI Key:  DOFCCXRGIUNPPD-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: 496.71

Molecular Weight (Monoisotopic): 496.2971

AlogP: 7.09

#Rotatable Bonds: 19

Polar Surface Area: 112.57

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -1.93

CX Basic pKa:

CX LogP: 6.09

CX LogD: 5.53

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.14

Np Likeness Score: -0.71

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