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ID: ALA2312446
Max Phase: Preclinical
Molecular Formula: C16H19NO3S
Molecular Weight: 305.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1sc2ccccc2c1OC1CCNCC1
Standard InChI: InChI=1S/C16H19NO3S/c1-2-19-16(18)15-14(20-11-7-9-17-10-8-11)12-5-3-4-6-13(12)21-15/h3-6,11,17H,2,7-10H2,1H3
Standard InChI Key: SJGNCSDGZZSPDL-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
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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: 305.40 | Molecular Weight (Monoisotopic): 305.1086 | AlogP: 3.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.56 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: 2.83 | CX LogD: 0.47 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: -0.64 |
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):