| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1668602
Max Phase: Preclinical
Molecular Formula: C20H21NO6
Molecular Weight: 371.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(O)c2c(c3c(=O)c4cccc(O)c4n(C)c13)OC(C)(C)C(O)C2
Standard InChI: InChI=1S/C20H21NO6/c1-20(2)12(23)8-10-17(25)19(26-4)15-13(18(10)27-20)16(24)9-6-5-7-11(22)14(9)21(15)3/h5-7,12,22-23,25H,8H2,1-4H3
Standard InChI Key: QAUFACGSJSABOB-UHFFFAOYSA-N
Associated Targets(Human)
Cathepsin L2 273 Activities
Molecule Features
| Natural Product: Yes | 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: 371.39 | Molecular Weight (Monoisotopic): 371.1369 | AlogP: 2.19 | #Rotatable Bonds: 1 |
| Polar Surface Area: 101.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.55 | CX Basic pKa: | CX LogP: 2.31 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: 2.22 |
References
| 1. Severino RP, Guido RV, Marques EF, Brömme D, da Silva MF, Fernandes JB, Andricopulo AD, Vieira PC.. (2011) Acridone alkaloids as potent inhibitors of cathepsin V., 19 (4): [PMID:21277783] [10.1016/j.bmc.2010.12.056] |
Source
Source(1):