| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5081744
Max Phase: Preclinical
Molecular Formula: C26H30O5
Molecular Weight: 422.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)CCc1c(C)c2ccc(OCc3ccc(C(C)(C)C)cc3)c(C)c2oc1=O
Standard InChI: InChI=1S/C26H30O5/c1-16-20-11-13-22(30-15-18-7-9-19(10-8-18)26(3,4)5)17(2)24(20)31-25(28)21(16)12-14-23(27)29-6/h7-11,13H,12,14-15H2,1-6H3
Standard InChI Key: UWKRWWFTYSFJJO-UHFFFAOYSA-N
Associated Targets(non-human)
Chloride anion exchanger 100 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: 422.52 | Molecular Weight (Monoisotopic): 422.2093 | AlogP: 5.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.82 | CX LogD: 5.82 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -0.46 |
References
| 1. (2021) Slc26a3 inhibitors and use thereof, |
Source
Source(1):