ID: ALA3919648
Chembl Id: CHEMBL3919648
PubChem CID: 54115829
Max Phase: Preclinical
Molecular Formula: C21H26N2O8
Molecular Weight: 434.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(OCC(=O)N2CCC[C@@H]2C(=O)O)cccc1OCC(=O)N1CCC[C@@H]1C(=O)O
Standard InChI: InChI=1S/C21H26N2O8/c1-13-16(30-11-18(24)22-9-3-5-14(22)20(26)27)7-2-8-17(13)31-12-19(25)23-10-4-6-15(23)21(28)29/h2,7-8,14-15H,3-6,9-12H2,1H3,(H,26,27)(H,28,29)/t14-,15-/m1/s1
Standard InChI Key: NKHBJPXOOWNRAW-HUUCEWRRSA-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: 434.45 | Molecular Weight (Monoisotopic): 434.1689 | AlogP: 0.90 | #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: 3.15 | CX Basic pKa: ┄ | CX LogP: 0.60 | CX LogD: -6.18 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -0.56 |
| 1. (2006) Compounds inhibiting the binding of sap for treating osteoarthritis, |
Source(1):
