| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4459300
Max Phase: Preclinical
Molecular Formula: C26H24N2O3S
Molecular Weight: 444.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S+]2[O-])N1CCCCC1
Standard InChI: InChI=1S/C26H24N2O3S/c29-25(27-15-7-2-8-16-27)20-13-14-24-22(17-20)28(18-19-9-3-1-4-10-19)26(30)21-11-5-6-12-23(21)32(24)31/h1,3-6,9-14,17H,2,7-8,15-16,18H2
Standard InChI Key: ZVIYQJHJZONPAU-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 |
|---|
Properties
| Molecular Weight: 444.56 | Molecular Weight (Monoisotopic): 444.1508 | AlogP: 4.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.68 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: -0.93 |
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):