| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4634033
Max Phase: Preclinical
Molecular Formula: C24H26O5
Molecular Weight: 394.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(C)C(O)CC/C(C)=C/Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1
Standard InChI: InChI=1S/C24H26O5/c1-14(2)21(27)9-5-15(3)4-8-19-20(11-18(26)12-22(19)28)24-10-16-6-7-17(25)13-23(16)29-24/h4,6-7,10-13,21,25-28H,1,5,8-9H2,2-3H3/b15-4+
Standard InChI Key: CYMJAMYRLIVQLM-SYZQJQIISA-N
Associated Targets(non-human)
Gusb Beta-glucuronidase (17 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: 394.47 | Molecular Weight (Monoisotopic): 394.1780 | AlogP: 5.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.56 | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 4.98 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: 2.27 |
References
| 1. Awolade P, Cele N, Kerru N, Gummidi L, Oluwakemi E, Singh P.. (2020) Therapeutic significance of β-glucuronidase activity and its inhibitors: A review., 187 [PMID:31835168] [10.1016/j.ejmech.2019.111921] |
Source
Source(1):