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ID: ALA2036503
Max Phase: Preclinical
Molecular Formula: C15H15ClN2O2S
Molecular Weight: 286.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnc2ccccc2c1SCCC#N.Cl
Standard InChI: InChI=1S/C15H14N2O2S.ClH/c1-2-19-15(18)12-10-17-13-7-4-3-6-11(13)14(12)20-9-5-8-16;/h3-4,6-7,10H,2,5,9H2,1H3;1H
Standard InChI Key: LBYSPRMVFYRBFQ-UHFFFAOYSA-N
Associated Targets(Human)
Peptide N-myristoyltransferase 1 643 Activities
Peptide N-myristoyltransferase 2 44 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: 286.36 | Molecular Weight (Monoisotopic): 286.0776 | AlogP: 3.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.10 | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.48 | Np Likeness Score: -1.31 |
References
| 1. Goncalves V, Brannigan JA, Whalley D, Ansell KH, Saxty B, Holder AA, Wilkinson AJ, Tate EW, Leatherbarrow RJ.. (2012) Discovery of Plasmodium vivax N-myristoyltransferase inhibitors: screening, synthesis, and structural characterization of their binding mode., 55 (7): [PMID:22439843] [10.1021/jm300040p] |
Source
Source(1):