| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3754110
Max Phase: Preclinical
Molecular Formula: C21H23N3O3
Molecular Weight: 365.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(Cc2noc(-c3ccccc3OC3CCNCC3)n2)c1
Standard InChI: InChI=1S/C21H23N3O3/c1-25-17-6-4-5-15(13-17)14-20-23-21(27-24-20)18-7-2-3-8-19(18)26-16-9-11-22-12-10-16/h2-8,13,16,22H,9-12,14H2,1H3
Standard InChI Key: WWULKTBBRORRJY-UHFFFAOYSA-N
Associated Targets(Human)
Peptide N-myristoyltransferase 1 643 Activities
Associated Targets(non-human)
Glycylpeptide N-tetradecanoyltransferase 128 Activities
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Leishmania donovani 89745 Activities
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Glycylpeptide N-tetradecanoyltransferase 109 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: 365.43 | Molecular Weight (Monoisotopic): 365.1739 | AlogP: 3.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.41 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: 3.40 | CX LogD: 1.02 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -0.75 |
References
| 1. Yu Z, Brannigan JA, Rangachari K, Heal WP, Wilkinson AJ, Holder AA, Leatherbarrow RJ, Tate EW.. (2015) Discovery of pyridyl-based inhibitors of Plasmodium falciparum N-myristoyltransferase., 6 (10): [PMID:26962430] [10.1039/c5md00242g] |
| 2. Rackham MD, Yu Z, Brannigan JA, Heal WP, Paape D, Barker KV, Wilkinson AJ, Smith DF, Leatherbarrow RJ, Tate EW.. (2015) Discovery of high affinity inhibitors of Leishmania donovani N-myristoyltransferase., 6 (10): [PMID:26962429] [10.1039/c5md00241a] |
| 3. Kersten C, Fleischer E, Kehrein J, Borek C, Jaenicke E, Sotriffer C, Brenk R.. (2020) How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study Using N-Myristoyltransferases as a Model System., 63 (5): [PMID:31423787] [10.1021/acs.jmedchem.9b00586] |
Source
Source(1):