ID: ALA3941409
Chembl Id: CHEMBL3941409
PubChem CID: 54288445
Max Phase: Preclinical
Molecular Formula: C24H26N2O8
Molecular Weight: 470.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@H]1CCCN1C(=O)COc1cccc2c(OCC(=O)N3CCC[C@@H]3C(=O)O)cccc12
Standard InChI: InChI=1S/C24H26N2O8/c27-21(25-11-3-7-17(25)23(29)30)13-33-19-9-1-5-15-16(19)6-2-10-20(15)34-14-22(28)26-12-4-8-18(26)24(31)32/h1-2,5-6,9-10,17-18H,3-4,7-8,11-14H2,(H,29,30)(H,31,32)/t17-,18-/m1/s1
Standard InChI Key: RVUZRAPKKUPCHB-QZTJIDSGSA-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: 470.48 | Molecular Weight (Monoisotopic): 470.1689 | AlogP: 1.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 133.68 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.35 | CX Basic pKa: ┄ | CX LogP: 1.08 | CX LogD: -5.57 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.60 | Np Likeness Score: -0.50 |
| 1. (2006) Compounds inhibiting the binding of sap for treating osteoarthritis, |
Source(1):
