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ID: ALA190592
Max Phase: Preclinical
Molecular Formula: C19H20N2O3
Molecular Weight: 324.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(CCCCC(=O)NCCC#N)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C19H20N2O3/c1-13-14(7-4-5-10-17(22)21-12-6-11-20)19(24)16-9-3-2-8-15(16)18(13)23/h2-3,8-9H,4-7,10,12H2,1H3,(H,21,22)
Standard InChI Key: TUTOGQXXTPQLAF-UHFFFAOYSA-N
Associated Targets(Human)
MRC5 9203 Activities
Glutathione reductase 335 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Glutathione reductase 26 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: 324.38 | Molecular Weight (Monoisotopic): 324.1474 | AlogP: 2.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: 0.12 |
References
| 1. Biot C, Bauer H, Schirmer RH, Davioud-Charvet E.. (2004) 5-substituted tetrazoles as bioisosteres of carboxylic acids. Bioisosterism and mechanistic studies on glutathione reductase inhibitors as antimalarials., 47 (24): [PMID:15537352] [10.1021/jm0497545] |
Source
Source(1):