| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4462944
Max Phase: Preclinical
Molecular Formula: C30H22O9
Molecular Weight: 526.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1c2ccc(O)cc2OC2c3cc(O)c(O)cc3[C@@H](c3ccc(O)cc3)[C@@H](C(=O)c3ccc(O)cc3O)C12
Standard InChI: InChI=1S/C30H22O9/c31-14-3-1-13(2-4-14)25-19-11-22(35)23(36)12-20(19)30-27(29(38)18-8-6-16(33)10-24(18)39-30)26(25)28(37)17-7-5-15(32)9-21(17)34/h1-12,25-27,30-36H/t25-,26-,27?,30?/m1/s1
Standard InChI Key: JOBIOJZSQZPGIK-XCMBPIBYSA-N
Associated Targets(Human)
Cathepsin L2 273 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 526.50 | Molecular Weight (Monoisotopic): 526.1264 | AlogP: 4.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 164.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.50 | CX Basic pKa: | CX LogP: 4.91 | CX LogD: 4.62 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.17 | Np Likeness Score: 1.15 |
References
| 1. Menezes JCJMDS, Diederich MF.. (2019) Natural dimers of coumarin, chalcones, and resveratrol and the link between structure and pharmacology., 182 [PMID:31494471] [10.1016/j.ejmech.2019.111637] |
Source
Source(1):