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ID: ALA1329013
Max Phase: Preclinical
Molecular Formula: C20H22N2O3
Molecular Weight: 338.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)cc1
Standard InChI: InChI=1S/C20H22N2O3/c1-14-8-10-15(11-9-14)19(23)22-18-7-3-2-6-17(18)20(24)21-13-16-5-4-12-25-16/h2-3,6-11,16H,4-5,12-13H2,1H3,(H,21,24)(H,22,23)
Standard InChI Key: SVVYZVOBFVQFKP-UHFFFAOYSA-N
Associated Targets(Human)
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Luciferin 4-monooxygenase (66902 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: 338.41 | Molecular Weight (Monoisotopic): 338.1630 | AlogP: 3.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: -1.31 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):