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ID: ALA2312448
Max Phase: Preclinical
Molecular Formula: C21H22N2O2S
Molecular Weight: 366.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
Standard InChI: InChI=1S/C21H22N2O2S/c24-21(23-14-15-6-2-1-3-7-15)20-19(25-16-10-12-22-13-11-16)17-8-4-5-9-18(17)26-20/h1-9,16,22H,10-14H2,(H,23,24)
Standard InChI Key: XKXVKNXNCCZXMQ-UHFFFAOYSA-N
Associated Targets(Human)
Peptide N-myristoyltransferase 2 44 Activities
Peptide N-myristoyltransferase 1 643 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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Glycylpeptide N-tetradecanoyltransferase 128 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: 366.49 | Molecular Weight (Monoisotopic): 366.1402 | AlogP: 3.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.36 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: 3.27 | CX LogD: 0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -0.87 |
References
| 1. Rackham MD, Brannigan JA, Moss DK, Yu Z, Wilkinson AJ, Holder AA, Tate EW, Leatherbarrow RJ.. (2013) Discovery of novel and ligand-efficient inhibitors of Plasmodium falciparum and Plasmodium vivax N-myristoyltransferase., 56 (1): [PMID:23170970] [10.1021/jm301474t] |
Source
Source(1):