| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA167192
Max Phase: Preclinical
Molecular Formula: C12H10Cl2O3
Molecular Weight: 273.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1C(=O)c2cc(OC)c(Cl)c(Cl)c2C1=O
Standard InChI: InChI=1S/C12H10Cl2O3/c1-3-5-11(15)6-4-7(17-2)9(13)10(14)8(6)12(5)16/h4-5H,3H2,1-2H3
Standard InChI Key: SNBMLPCVMSSUFE-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: 273.11 | Molecular Weight (Monoisotopic): 272.0007 | AlogP: 3.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.54 | CX Basic pKa: | CX LogP: 3.24 | CX LogD: 2.35 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.78 | Np Likeness Score: 0.56 |
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):