| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3278497
Max Phase: Preclinical
Molecular Formula: C17H18Cl2N4O2
Molecular Weight: 381.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1c2cc(OCc3nnn[nH]3)c(Cl)c(Cl)c2C(=O)C1C1CCCC1
Standard InChI: InChI=1S/C17H18Cl2N4O2/c1-8-10-6-11(25-7-12-20-22-23-21-12)15(18)16(19)14(10)17(24)13(8)9-4-2-3-5-9/h6,8-9,13H,2-5,7H2,1H3,(H,20,21,22,23)
Standard InChI Key: WNANQMQYBCXCMU-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 |
|---|
Properties
| Molecular Weight: 381.26 | Molecular Weight (Monoisotopic): 380.0807 | AlogP: 4.19 | #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: 3.93 | CX LogD: 2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.86 | Np Likeness Score: -0.30 |
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):