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ID: ALA3109542
Max Phase: Preclinical
Molecular Formula: C23H27N3O3
Molecular Weight: 393.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCCCC3)C2=O)cc1
Standard InChI: InChI=1S/C23H27N3O3/c1-28-19-12-8-16(9-13-19)23(17-10-14-20(29-2)15-11-17)21(27)26(22(24)25-23)18-6-4-3-5-7-18/h8-15,18H,3-7H2,1-2H3,(H2,24,25)
Standard InChI Key: QFSACLHXUZDWGE-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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HepG2 196354 Activities
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Beta-secretase 1 15641 Activities
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Cathepsin D 3201 Activities
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Cathepsin E 189 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Plasmodium chabaudi 121 Activities
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Plasma 6361 Activities
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Rattus norvegicus 775804 Activities
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Liver microsome 4459 Activities
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Plasmodium falciparum 966862 Activities
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Plasmepsin V 114 Activities
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Plasmepsin 2 774 Activities
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Plasmepsin 4 112 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: 393.49 | Molecular Weight (Monoisotopic): 393.2052 | AlogP: 3.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.65 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.08 | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.81 | Np Likeness Score: -0.20 |
References
| 1. Meyers MJ, Tortorella MD, Xu J, Qin L, He Z, Lang X, Zeng W, Xu W, Qin L, Prinsen MJ, Sverdrup FM, Eickhoff CS, Griggs DW, Oliva J, Ruminski PG, Jacobsen EJ, Campbell MA, Wood DC, Goldberg DE, Liu X, Lu Y, Lu X, Tu Z, Lu X, Ding K, Ding K, Chen X.. (2014) Evaluation of aminohydantoins as a novel class of antimalarial agents., 5 (1): [PMID:24900778] [10.1021/ml400412x] |
| 2. (2016) Compositions and methods for the treatment of malaria, |
Source
Source(2):