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ID: ALA4568957
Max Phase: Preclinical
Molecular Formula: C19H18N2O4
Molecular Weight: 338.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1nc(OCc2ccccc2)c(C(=O)O)c1COc1ccccc1
Standard InChI: InChI=1S/C19H18N2O4/c1-21-16(13-24-15-10-6-3-7-11-15)17(19(22)23)18(20-21)25-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,22,23)
Standard InChI Key: KMOSZQGZQBTOIZ-UHFFFAOYSA-N
Associated Targets(Human)
DHODH Tclin Dihydroorotate dehydrogenase (2737 Activities)
Associated Targets(non-human)
COS-7 (515 Activities)
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Plasmodium falciparum (966862 Activities)
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dhod Dihydroorotate dehydrogenase (710 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 338.36 | Molecular Weight (Monoisotopic): 338.1267 | AlogP: 3.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 73.58 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.02 | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 0.56 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -0.72 |
References
| 1. Pippione AC, Sainas S, Goyal P, Fritzson I, Cassiano GC, Giraudo A, Giorgis M, Tavella TA, Bagnati R, Rolando B, Caing-Carlsson R, Costa FTM, Andrade CH, Al-Karadaghi S, Boschi D, Friemann R, Lolli ML.. (2019) Hydroxyazole scaffold-based Plasmodium falciparum dihydroorotate dehydrogenase inhibitors: Synthesis, biological evaluation and X-ray structural studies., 163 [PMID:30529545] [10.1016/j.ejmech.2018.11.044] |
Source
Source(1):