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ID: ALA4526067
Max Phase: Preclinical
Molecular Formula: C20H21N3O2
Molecular Weight: 335.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)NCC(c2ccccc2)c2ccccc2)c(O)nn1C
Standard InChI: InChI=1S/C20H21N3O2/c1-14-18(20(25)22-23(14)2)19(24)21-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13H2,1-2H3,(H,21,24)(H,22,25)
Standard InChI Key: XNUZSJRRIGQEKJ-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: 335.41 | Molecular Weight (Monoisotopic): 335.1634 | AlogP: 3.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.15 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.36 | CX Basic pKa: 0.87 | CX LogP: 4.13 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -1.00 |
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):