| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA352571
Max Phase: Preclinical
Molecular Formula: C18H12Cl2O5
Molecular Weight: 379.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(c2ccccc2)C(=O)c2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
Standard InChI: InChI=1S/C18H12Cl2O5/c1-18(9-5-3-2-4-6-9)16(23)10-7-11(25-8-12(21)22)14(19)15(20)13(10)17(18)24/h2-7H,8H2,1H3,(H,21,22)
Standard InChI Key: WUVOPORMJWAGDR-UHFFFAOYSA-N
Associated Targets(non-human)
Pan troglodytes 415 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 379.20 | Molecular Weight (Monoisotopic): 378.0062 | AlogP: 3.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.67 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.84 | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 0.47 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.82 | Np Likeness Score: 0.19 |
References
| 1. Woltersdorf OW, deSolms SJ, Stokker GE, Cragoe EJ.. (1984) (Acylaryloxy)acetic acid diuretics. 5. [(2-Alkyl- and 2,2-disubstituted-1,3-dioxo-5-indanyl)oxy]acetic acids., 27 (7): [PMID:6737427] [10.1021/jm00373a005] |
Source
Source(1):