| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4470819
Max Phase: Preclinical
Molecular Formula: C25H24ClN3O4S
Molecular Weight: 498.00
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2N2CCCC2=O)c1
Standard InChI: InChI=1S/C25H24ClN3O4S/c1-2-29(18-9-4-3-5-10-18)34(32,33)19-14-15-21(26)20(17-19)25(31)27-22-11-6-7-12-23(22)28-16-8-13-24(28)30/h3-7,9-12,14-15,17H,2,8,13,16H2,1H3,(H,27,31)
Standard InChI Key: DXAJOSDSBRJHSK-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
Glycylpeptide N-tetradecanoyltransferase 128 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 498.00 | Molecular Weight (Monoisotopic): 497.1176 | AlogP: 4.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.42 | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: -2.14 |
References
| 1. Harupa A, De Las Heras L, Colmenarejo G, Lyons-Abbott S, Reers A, Caballero Hernandez I, Chung CW, Charter D, Myler PJ, Fernández-Menéndez RM, Calderón F, Palomo S, Rodríguez B, Berlanga M, Herreros-Avilés E, Staker BL, Fernández Álvaro E, Kaushansky A.. (2020) Identification of Selective Inhibitors of Plasmodium N-Myristoyltransferase by High-Throughput Screening., 63 (2): [PMID:31850752] [10.1021/acs.jmedchem.9b01343] |
Source
Source(1):