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ID: ALA4567098
Max Phase: Preclinical
Molecular Formula: C21H23ClF3N3O
Molecular Weight: 425.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)c(Cl)c2)cc1
Standard InChI: InChI=1S/C21H23ClF3N3O/c1-28(2)15-6-3-13(4-7-15)10-27-20(29)17-12-26-11-16(17)14-5-8-18(19(22)9-14)21(23,24)25/h3-9,16-17,26H,10-12H2,1-2H3,(H,27,29)/t16-,17+/m0/s1
Standard InChI Key: ZOCBKLKCLNCENK-DLBZAZTESA-N
Associated Targets(Human)
Beta-secretase 1 15641 Activities
HERG 29587 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 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: 425.88 | Molecular Weight (Monoisotopic): 425.1482 | AlogP: 4.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 44.37 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.13 | CX LogP: 3.82 | CX LogD: 1.21 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.76 | Np Likeness Score: -1.03 |
References
| 1. Meyers MJ, Liu J, Xu J, Leng F, Guan J, Liu Z, McNitt SA, Qin L, Dai L, Ma H, Adah D, Zhao S, Li X, Polino AJ, Nasamu AS, Goldberg DE, Liu X, Lu Y, Tu Z, Chen X, Tortorella MD.. (2019) 4-Aryl Pyrrolidines as a Novel Class of Orally Efficacious Antimalarial Agents. Part 1: Evaluation of 4-Aryl- N-benzylpyrrolidine-3-carboxamides., 62 (7): [PMID:30856324] [10.1021/acs.jmedchem.8b01972] |
Source
Source(1):