| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4168327
Max Phase: Preclinical
Molecular Formula: C21H21NO5S
Molecular Weight: 399.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1S(=O)(=O)CC
Standard InChI: InChI=1S/C21H21NO5S/c1-3-26-21(23)18-13-22-19-11-10-16(27-14-15-8-6-5-7-9-15)12-17(19)20(18)28(24,25)4-2/h5-13H,3-4,14H2,1-2H3
Standard InChI Key: OYYCOGQBTWZSLO-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 |
|---|
Associated Targets(non-human)
Glycylpeptide N-tetradecanoyltransferase 128 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 399.47 | Molecular Weight (Monoisotopic): 399.1140 | AlogP: 3.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -1.14 |
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):