| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA440745
Max Phase: Preclinical
Molecular Formula: C17H20O5
Molecular Weight: 304.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(CC)C(=O)c2cc(OCC(=O)O)c(C)c(C)c2C1=O
Standard InChI: InChI=1S/C17H20O5/c1-5-17(6-2)15(20)11-7-12(22-8-13(18)19)9(3)10(4)14(11)16(17)21/h7H,5-6,8H2,1-4H3,(H,18,19)
Standard InChI Key: AZDKYXLECFYFBT-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 |
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Properties
| Molecular Weight: 304.34 | Molecular Weight (Monoisotopic): 304.1311 | AlogP: 2.95 | #Rotatable Bonds: 5 |
| 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: 3.22 | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 0.10 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: 0.37 |
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):