| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649612
Max Phase: Preclinical
Molecular Formula: C27H23F6NO5
Molecular Weight: 555.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@@H]1Oc2cc(C)n(Cc3ccc(OC)cc3)c(=O)c2[C@H]1c1ccc(C(F)(F)F)cc1C(F)(F)F
Standard InChI: InChI=1S/C27H23F6NO5/c1-4-38-25(36)23-21(18-10-7-16(26(28,29)30)12-19(18)27(31,32)33)22-20(39-23)11-14(2)34(24(22)35)13-15-5-8-17(37-3)9-6-15/h5-12,21,23H,4,13H2,1-3H3/t21-,23-/m1/s1
Standard InChI Key: MUTMLYUGYSNLSN-FYYLOGMGSA-N
Associated Targets(Human)
Beta-glucuronidase 537 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: 555.47 | Molecular Weight (Monoisotopic): 555.1480 | AlogP: 5.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.09 | CX LogD: 5.09 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.29 | Np Likeness Score: -0.64 |
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):