Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA96575
Max Phase: Preclinical
Molecular Formula: C24H40NNaO4S
Molecular Weight: 439.66
Molecule Type: Small molecule
Associated Items:
ID: ALA96575
Max Phase: Preclinical
Molecular Formula: C24H40NNaO4S
Molecular Weight: 439.66
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Sodium 4-Octadecanoylamino-Benzenesulfonate
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[O-])cc1.[Na+]
Standard InChI: InChI=1S/C24H41NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)25-22-18-20-23(21-19-22)30(27,28)29;/h18-21H,2-17H2,1H3,(H,25,26)(H,27,28,29);/q;+1/p-1
Standard InChI Key: INKGPRBOSNUBJY-UHFFFAOYSA-M
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 439.66 | Molecular Weight (Monoisotopic): 439.2756 | AlogP: 7.13 | #Rotatable Bonds: 18 |
Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: -2.16 | CX Basic pKa: | CX LogP: 5.79 | CX LogD: 5.38 |
Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.19 | Np Likeness Score: -0.57 |
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(1):