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ID: ALA4636553
Max Phase: Preclinical
Molecular Formula: C16H14F5N3O
Molecular Weight: 359.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)N1CC(F)(F)C1
Standard InChI: InChI=1S/C16H14F5N3O/c1-9-11(4-10-2-3-12(22-5-10)16(19,20)21)6-23-13(9)14(25)24-7-15(17,18)8-24/h2-3,5-6,23H,4,7-8H2,1H3
Standard InChI Key: CTQHCGSVDQJGCJ-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: 359.30 | Molecular Weight (Monoisotopic): 359.1057 | AlogP: 3.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.99 | Molecular Species: NEUTRAL | HBA: 2 | 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: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: -0.74 |
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):