| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4576261
Max Phase: Preclinical
Molecular Formula: C30H24O9
Molecular Weight: 528.51
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@@H]1C(=O)c1ccc(O)cc1
Standard InChI: InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)25-20-12-23(35)24(36)13-21(20)30(39)27(28(37)15-3-7-17(32)8-4-15)26(25)29(38)19-10-9-18(33)11-22(19)34/h1-13,25-27,30-36,39H/t25-,26-,27+,30+/m1/s1
Standard InChI Key: IBYGLVXYEWGFAW-KWWFCQITSA-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: 528.51 | Molecular Weight (Monoisotopic): 528.1420 | AlogP: 4.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 175.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.48 | CX Basic pKa: | CX LogP: 4.55 | CX LogD: 4.25 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.15 | Np Likeness Score: 0.77 |
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):