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ID: ALA2012830
Max Phase: Preclinical
Molecular Formula: C17H17N3OS
Molecular Weight: 311.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc2ccccc2n1-c1ccc(C(=O)NC2CC2)s1
Standard InChI: InChI=1S/C17H17N3OS/c1-2-15-19-12-5-3-4-6-13(12)20(15)16-10-9-14(22-16)17(21)18-11-7-8-11/h3-6,9-11H,2,7-8H2,1H3,(H,18,21)
Standard InChI Key: MJCLATPPZLJYPG-UHFFFAOYSA-N
Associated Targets(Human)
DHODH Tclin Dihydroorotate dehydrogenase (2737 Activities)
RPTEC (172 Activities)
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Associated Targets(non-human)
dhod Dihydroorotate dehydrogenase (710 Activities)
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Plasmodium falciparum (966862 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: 311.41 | Molecular Weight (Monoisotopic): 311.1092 | AlogP: 3.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.23 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -1.86 |
References
| 1. Skerlj RT, Bastos CM, Booker ML, Kramer ML, Barker RH, Celatka CA, O'Shea TJ, Munoz B, Sidhu AB, Cortese JF, Wittlin S, Papastogiannidis P, Angulo-Barturen I, Jimenez-Diaz MB, Sybertz E.. (2011) Optimization of Potent Inhibitors of P. falciparum Dihydroorotate Dehydrogenase for the Treatment of Malaria., 2 (9): [PMID:24900364] [10.1021/ml200143c] |
| 2. (2014) Small molecule inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase, |
Source
Source(2):