| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3278488
Max Phase: Preclinical
Molecular Formula: C14H14Cl2N4O2
Molecular Weight: 341.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C1Cc2cc(OCc3nnn[nH]3)c(Cl)c(Cl)c2C1=O
Standard InChI: InChI=1S/C14H14Cl2N4O2/c1-6(2)8-3-7-4-9(22-5-10-17-19-20-18-10)12(15)13(16)11(7)14(8)21/h4,6,8H,3,5H2,1-2H3,(H,17,18,19,20)
Standard InChI Key: UXKFTTQBONICKF-UHFFFAOYSA-N
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
Pan troglodytes 415 Activities
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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: 341.20 | Molecular Weight (Monoisotopic): 340.0494 | AlogP: 3.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.76 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.84 | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.92 | Np Likeness Score: -0.38 |
References
| 1. Woltersdorf OW, deSolms SJ, Schultz EM, Cragoe EJ.. (1977) (Acylaryloxy)acetic acid diuretics. 1. (2-Alkyl- and 2,2-dialkyl-1-oxo-5-indanyloxy)acetic acids., 20 (11): [PMID:915900] [10.1021/jm00221a010] |
Source
Source(1):