ID: ALA4176784
Chembl Id: CHEMBL4176784
PubChem CID: 145974337
Max Phase: Preclinical
Molecular Formula: C16H14O6S
Molecular Weight: 334.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)O)cc2)ccc1O
Standard InChI: InChI=1S/C16H14O6S/c1-22-16-10-11(3-9-15(16)18)2-8-14(17)12-4-6-13(7-5-12)23(19,20)21/h2-10,18H,1H3,(H,19,20,21)/b8-2+
Standard InChI Key: KVSZHMQHUYFUBW-KRXBUXKQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 334.35 | Molecular Weight (Monoisotopic): 334.0511 | AlogP: 2.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.90 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -2.33 | CX Basic pKa: ┄ | CX LogP: 2.61 | CX LogD: 0.23 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.49 | Np Likeness Score: 0.11 |
| 1. Regenass P, Abboud D, Daubeuf F, Lehalle C, Gizzi P, Riché S, Hachet-Haas M, Rohmer F, Gasparik V, Boeglin D, Haiech J, Knehans T, Rognan D, Heissler D, Marsol C, Villa P, Galzi JL, Hibert M, Frossard N, Bonnet D.. (2018) Discovery of a Locally and Orally Active CXCL12 Neutraligand (LIT-927) with Anti-inflammatory Effect in a Murine Model of Allergic Airway Hypereosinophilia., 61 (17): [PMID:30106292] [10.1021/acs.jmedchem.8b00657] |
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