| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4438688
Max Phase: Preclinical
Molecular Formula: C30H24O10
Molecular Weight: 544.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(O)cc1O)[C@H]1[C@H](c2ccc(O)cc2)c2cc(O)c(O)cc2[C@H](O)[C@]1(O)C(=O)c1ccc(O)cc1
Standard InChI: InChI=1S/C30H24O10/c31-16-5-1-14(2-6-16)25-20-12-23(35)24(36)13-21(20)29(39)30(40,28(38)15-3-7-17(32)8-4-15)26(25)27(37)19-10-9-18(33)11-22(19)34/h1-13,25-26,29,31-36,39-40H/t25-,26-,29+,30-/m1/s1
Standard InChI Key: SAGAVEAZOJMRGU-SXBXJLEOSA-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: 544.51 | Molecular Weight (Monoisotopic): 544.1369 | AlogP: 3.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 195.98 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.43 | CX Basic pKa: | CX LogP: 3.96 | CX LogD: 3.63 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.14 | Np Likeness Score: 0.79 |
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):