| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094707
Max Phase: Preclinical
Molecular Formula: C23H24O6
Molecular Weight: 396.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)CCc1c(C)c2ccc(OCc3cccc(OC)c3)c(C)c2oc1=O
Standard InChI: InChI=1S/C23H24O6/c1-14-18-8-10-20(28-13-16-6-5-7-17(12-16)26-3)15(2)22(18)29-23(25)19(14)9-11-21(24)27-4/h5-8,10,12H,9,11,13H2,1-4H3
Standard InChI Key: DHSJPACQLZIKFX-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: 396.44 | Molecular Weight (Monoisotopic): 396.1573 | AlogP: 4.10 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -0.40 |
References
| 1. (2021) Slc26a3 inhibitors and use thereof, |
Source
Source(1):