ID: ALA3960563
Chembl Id: CHEMBL3960563
PubChem CID: 54535908
Max Phase: Preclinical
Molecular Formula: C20H24N2O8
Molecular Weight: 420.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@H]1CCCN1C(=O)COc1ccc(OCC(=O)N2CCC[C@@H]2C(=O)O)cc1
Standard InChI: InChI=1S/C20H24N2O8/c23-17(21-9-1-3-15(21)19(25)26)11-29-13-5-7-14(8-6-13)30-12-18(24)22-10-2-4-16(22)20(27)28/h5-8,15-16H,1-4,9-12H2,(H,25,26)(H,27,28)/t15-,16-/m1/s1
Standard InChI Key: YZTHQHNETMZLPW-HZPDHXFCSA-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: 420.42 | Molecular Weight (Monoisotopic): 420.1533 | AlogP: 0.60 | #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: 3.17 | CX Basic pKa: ┄ | CX LogP: 0.09 | CX LogD: -6.68 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -0.53 |
| 1. (2006) Compounds inhibiting the binding of sap for treating osteoarthritis, |
Source(1):
