| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5083994
Max Phase: Preclinical
Molecular Formula: C23H24O5
Molecular Weight: 380.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C)c(COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2C)c1
Standard InChI: InChI=1S/C23H24O5/c1-13-5-6-14(2)17(11-13)12-27-20-9-7-18-15(3)19(8-10-21(24)25)23(26)28-22(18)16(20)4/h5-7,9,11H,8,10,12H2,1-4H3,(H,24,25)
Standard InChI Key: DQUPLLQJGAIJDY-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: 380.44 | Molecular Weight (Monoisotopic): 380.1624 | AlogP: 4.62 | #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: 5.15 | CX LogD: 1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -0.45 |
References
| 1. (2021) Slc26a3 inhibitors and use thereof, |
Source
Source(1):