| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4176755
Max Phase: Preclinical
Molecular Formula: C23H28N4O3S
Molecular Weight: 440.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnc2ccc(OCc3ccc(NCCCN)nc3)cc2c1SCC
Standard InChI: InChI=1S/C23H28N4O3S/c1-3-29-23(28)19-14-26-20-8-7-17(12-18(20)22(19)31-4-2)30-15-16-6-9-21(27-13-16)25-11-5-10-24/h6-9,12-14H,3-5,10-11,15,24H2,1-2H3,(H,25,27)
Standard InChI Key: KQEBSRKSENIYKQ-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: 440.57 | Molecular Weight (Monoisotopic): 440.1882 | AlogP: 4.26 | #Rotatable Bonds: 11 |
| Polar Surface Area: 99.36 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: 3.05 | CX LogD: 0.70 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: -1.12 |
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):