| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2036496
Max Phase: Preclinical
Molecular Formula: C18H23ClN2OS
Molecular Weight: 314.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N.Cl
Standard InChI: InChI=1S/C18H22N2OS.ClH/c1-4-5-7-15-13(2)20-17-9-8-14(21-3)12-16(17)18(15)22-11-6-10-19;/h8-9,12H,4-7,11H2,1-3H3;1H
Standard InChI Key: JTFGWRRQRFWGQX-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: 314.45 | Molecular Weight (Monoisotopic): 314.1453 | AlogP: 4.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 45.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.58 | CX LogP: 4.25 | CX LogD: 4.24 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: -1.05 |
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):