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ID: ALA3278489
Max Phase: Preclinical
Molecular Formula: C19H16Cl2N4O2
Molecular Weight: 403.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1C(=O)c2c(cc(OCc3nnn[nH]3)c(Cl)c2Cl)C1c1ccccc1
Standard InChI: InChI=1S/C19H16Cl2N4O2/c1-2-11-15(10-6-4-3-5-7-10)12-8-13(27-9-14-22-24-25-23-14)17(20)18(21)16(12)19(11)26/h3-8,11,15H,2,9H2,1H3,(H,22,23,24,25)
Standard InChI Key: LBSXDTWIFKMNQR-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 |
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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: 403.27 | Molecular Weight (Monoisotopic): 402.0650 | AlogP: 4.44 | #Rotatable Bonds: 5 |
| 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: 4.35 | CX LogD: 2.74 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -0.35 |
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):