| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2036637
Max Phase: Preclinical
Molecular Formula: C16H16N2O2S
Molecular Weight: 300.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnc2ccc(C)cc2c1SCCC#N
Standard InChI: InChI=1S/C16H16N2O2S/c1-3-20-16(19)13-10-18-14-6-5-11(2)9-12(14)15(13)21-8-4-7-17/h5-6,9-10H,3-4,8H2,1-2H3
Standard InChI Key: BRONXUYRXDWEOW-UHFFFAOYSA-N
Associated Targets(Human)
Peptide N-myristoyltransferase 1 643 Activities
Peptide N-myristoyltransferase 2 44 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: 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: 300.38 | Molecular Weight (Monoisotopic): 300.0932 | AlogP: 3.73 | #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: 3.24 | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.48 | Np Likeness Score: -1.39 |
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):