| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA353982
Max Phase: Preclinical
Molecular Formula: C15H16O5
Molecular Weight: 276.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1C(=O)c2cc(OCC(=O)O)c(C)c(C)c2C1=O
Standard InChI: InChI=1S/C15H16O5/c1-4-9-14(18)10-5-11(20-6-12(16)17)7(2)8(3)13(10)15(9)19/h5,9H,4,6H2,1-3H3,(H,16,17)
Standard InChI Key: QVKIGSUPXFJRIV-UHFFFAOYSA-N
Associated Targets(non-human)
Pan troglodytes 415 Activities
Canis familiaris 36305 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 276.29 | Molecular Weight (Monoisotopic): 276.0998 | AlogP: 2.17 | #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: 3.20 | CX Basic pKa: | CX LogP: 2.54 | CX LogD: -0.98 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: 0.34 |
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):