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ID: ALA4517934
Max Phase: Preclinical
Molecular Formula: C17H15N3O2S
Molecular Weight: 325.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCC(c1ccccc1)c1ccccc1)c1nsnc1O
Standard InChI: InChI=1S/C17H15N3O2S/c21-16(15-17(22)20-23-19-15)18-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,21)(H,20,22)
Standard InChI Key: UXPRYPMZGKJFSU-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: 325.39 | Molecular Weight (Monoisotopic): 325.0885 | AlogP: 2.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.11 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -0.51 | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -0.95 |
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):