| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3957899
Max Phase: Preclinical
Molecular Formula: C18H28N2O6S2
Molecular Weight: 432.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](CC(S)(S)[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O
Standard InChI: InChI=1S/C18H28N2O6S2/c1-10(14(21)19-7-3-5-12(19)16(23)24)9-18(27,28)11(2)15(22)20-8-4-6-13(20)17(25)26/h10-13,27-28H,3-9H2,1-2H3,(H,23,24)(H,25,26)/t10-,11-,12+,13+/m0/s1
Standard InChI Key: VFYCITWYAPJMAM-WUHRBBMRSA-N
Associated Targets(Human)
Serum amyloid P-component 232 Activities
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 432.56 | Molecular Weight (Monoisotopic): 432.1389 | AlogP: 1.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 115.22 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.55 | CX Basic pKa: | CX LogP: 1.49 | CX LogD: -5.00 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -0.01 |
References
| 1. (2006) Compounds inhibiting the binding of sap for treating osteoarthritis, |
Source
Source(1):