| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3753269
Max Phase: Preclinical
Molecular Formula: C20H20FN3O2
Molecular Weight: 353.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(OC2CCNCC2)c(-c2nc(Cc3ccccc3)no2)c1
Standard InChI: InChI=1S/C20H20FN3O2/c21-15-6-7-18(25-16-8-10-22-11-9-16)17(13-15)20-23-19(24-26-20)12-14-4-2-1-3-5-14/h1-7,13,16,22H,8-12H2
Standard InChI Key: XEMCZOORKCEEDS-UHFFFAOYSA-N
Associated Targets(Human)
Peptide N-myristoyltransferase 1 643 Activities
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: 353.40 | Molecular Weight (Monoisotopic): 353.1540 | AlogP: 3.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.18 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: 3.74 | CX LogD: 1.36 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -0.99 |
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] |
Source
Source(1):