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ID: ALA4436134
Max Phase: Preclinical
Molecular Formula: C21H17F3O5
Molecular Weight: 406.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(C(F)(F)F)c3)ccc12
Standard InChI: InChI=1S/C21H17F3O5/c1-11-15-6-7-17(12(2)19(15)29-20(27)16(11)9-18(25)26)28-10-13-4-3-5-14(8-13)21(22,23)24/h3-8H,9-10H2,1-2H3,(H,25,26)
Standard InChI Key: NSSHMSRIOYOKOP-UHFFFAOYSA-N
Associated Targets(Human)
Solute carrier family 26 member 9 4 Activities
Associated Targets(non-human)
Chloride anion exchanger 100 Activities
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Pendrin 28 Activities
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Solute carrier family 26 member 6 3 Activities
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Mus musculus 284745 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 406.36 | Molecular Weight (Monoisotopic): 406.1028 | AlogP: 4.63 | #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: 4.56 | CX LogD: 1.22 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -0.74 |
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] |
| 2. (2021) Slc26a3 inhibitors and use thereof, |
Source
Source(2):