| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4574936
Max Phase: Preclinical
Molecular Formula: C23H22ClN3O3
Molecular Weight: 423.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1cccc(NCc2cc(-c3ccc(Cl)cc3)c[nH]c2=O)c1)N1CCOCC1
Standard InChI: InChI=1S/C23H22ClN3O3/c24-20-6-4-16(5-7-20)18-12-19(22(28)26-14-18)15-25-21-3-1-2-17(13-21)23(29)27-8-10-30-11-9-27/h1-7,12-14,25H,8-11,15H2,(H,26,28)
Standard InChI Key: FGOXIGQZSJLIHW-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 |
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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: 423.90 | Molecular Weight (Monoisotopic): 423.1350 | AlogP: 3.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.07 | CX Basic pKa: 3.44 | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.53 |
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):