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ID: ALA4636879
Max Phase: Preclinical
Molecular Formula: C16H17F3N2O2
Molecular Weight: 326.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)nc2)c1C
Standard InChI: InChI=1S/C16H17F3N2O2/c1-4-23-15(22)14-9(2)12(10(3)21-14)7-11-5-6-13(20-8-11)16(17,18)19/h5-6,8,21H,4,7H2,1-3H3
Standard InChI Key: RMFOCEZBWXODRV-UHFFFAOYSA-N
Associated Targets(Human)
DHODH Tclin Dihydroorotate dehydrogenase (2737 Activities)
ALB Tchem Serum albumin (2651 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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Dhodh Dihydroorotate dehydrogenase (104 Activities)
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Dhodh Dihydroorotate dehydrogenase (165 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: 326.32 | Molecular Weight (Monoisotopic): 326.1242 | AlogP: 3.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.72 | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: -1.15 |
References
| 1. Kokkonda S, Deng X, White KL, El Mazouni F, White J, Shackleford DM, Katneni K, Chiu FCK, Barker H, McLaren J, Crighton E, Chen G, Angulo-Barturen I, Jimenez-Diaz MB, Ferrer S, Huertas-Valentin L, Martinez-Martinez MS, Lafuente-Monasterio MJ, Chittimalla R, Shahi SP, Wittlin S, Waterson D, Burrows JN, Matthews D, Tomchick D, Rathod PK, Palmer MJ, Charman SA, Phillips MA.. (2020) Lead Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series for the Treatment of Malaria., 63 (9): [PMID:32248693] [10.1021/acs.jmedchem.0c00311] |
Source
Source(1):