| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5087013
Max Phase: Preclinical
Molecular Formula: C20H16Cl2O5
Molecular Weight: 407.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cc(Cl)cc(Cl)c3)ccc12
Standard InChI: InChI=1S/C20H16Cl2O5/c1-10-15-3-4-17(26-9-12-5-13(21)7-14(22)6-12)11(2)19(15)27-20(25)16(10)8-18(23)24/h3-7H,8-9H2,1-2H3,(H,23,24)
Standard InChI Key: MAJPNMPXRUEVRM-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: 407.25 | Molecular Weight (Monoisotopic): 406.0375 | AlogP: 4.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.74 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.61 | CX Basic pKa: | CX LogP: 4.89 | CX LogD: 1.55 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -0.58 |
References
| 1. (2021) Slc26a3 inhibitors and use thereof, |
Source
Source(1):