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ID: ALA2312450
Max Phase: Preclinical
Molecular Formula: C22H24N2O3S
Molecular Weight: 396.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(CNC(=O)c2sc3ccccc3c2OC2CCNCC2)c1
Standard InChI: InChI=1S/C22H24N2O3S/c1-26-17-6-4-5-15(13-17)14-24-22(25)21-20(27-16-9-11-23-12-10-16)18-7-2-3-8-19(18)28-21/h2-8,13,16,23H,9-12,14H2,1H3,(H,24,25)
Standard InChI Key: JIYBBXOIGKTWRF-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: 396.51 | Molecular Weight (Monoisotopic): 396.1508 | AlogP: 3.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.59 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: 3.11 | CX LogD: 0.75 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -0.93 |
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):