| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4452651
Max Phase: Preclinical
Molecular Formula: C21H19BrO5
Molecular Weight: 431.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3cccc(Br)c3)ccc12
Standard InChI: InChI=1S/C21H19BrO5/c1-12-16-6-8-18(26-11-14-4-3-5-15(22)10-14)13(2)20(16)27-21(25)17(12)7-9-19(23)24/h3-6,8,10H,7,9,11H2,1-2H3,(H,23,24)
Standard InChI Key: GSMOQRRLFJNESJ-UHFFFAOYSA-N
Associated Targets(non-human)
Chloride anion exchanger 100 Activities
Molecule Features
| Natural Product: Yes | 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: 431.28 | Molecular Weight (Monoisotopic): 430.0416 | AlogP: 4.77 | #Rotatable Bonds: 6 |
| 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: 3.80 | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 1.63 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -0.45 |
References
| 1. Lee S, Cil O, Haggie PM, Verkman AS.. (2019) 4,8-Dimethylcoumarin Inhibitors of Intestinal Anion Exchanger slc26a3 (Downregulated in Adenoma) for Anti-Absorptive Therapy of Constipation., 62 (17): [PMID:31389695] [10.1021/acs.jmedchem.9b01192] |
Source
Source(1):