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ID: ALA4172452
Max Phase: Preclinical
Molecular Formula: C24H28N4O3S
Molecular Weight: 452.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnc2ccc(OCc3ccc(N4CCNCC4)nc3)cc2c1SCC
Standard InChI: InChI=1S/C24H28N4O3S/c1-3-30-24(29)20-15-26-21-7-6-18(13-19(21)23(20)32-4-2)31-16-17-5-8-22(27-14-17)28-11-9-25-10-12-28/h5-8,13-15,25H,3-4,9-12,16H2,1-2H3
Standard InChI Key: SIZRNVXQSLEWDX-UHFFFAOYSA-N
Associated Targets(Human)
Peptide N-myristoyltransferase 1 643 Activities
Peptide N-myristoyltransferase 2 44 Activities
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Associated Targets(non-human)
Glycylpeptide N-tetradecanoyltransferase 128 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: 452.58 | Molecular Weight (Monoisotopic): 452.1882 | AlogP: 3.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.58 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.79 | CX LogP: 3.89 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -1.47 |
References
| 1. Goncalves V, Brannigan JA, Laporte A, Bell AS, Roberts SM, Wilkinson AJ, Leatherbarrow RJ, Tate EW.. (2017) Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase., 8 (1): [PMID:28626547] [10.1039/C6MD00531D] |
Source
Source(1):