| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3753483
Max Phase: Preclinical
Molecular Formula: C22H25N3O4
Molecular Weight: 395.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(Cc2noc(-c3ccc(OC)cc3OC3CCNCC3)n2)c1
Standard InChI: InChI=1S/C22H25N3O4/c1-26-17-5-3-4-15(12-17)13-21-24-22(29-25-21)19-7-6-18(27-2)14-20(19)28-16-8-10-23-11-9-16/h3-7,12,14,16,23H,8-11,13H2,1-2H3
Standard InChI Key: LRZGPPPYNDLGBI-UHFFFAOYSA-N
Associated Targets(Human)
Peptide N-myristoyltransferase 1 643 Activities
Associated Targets(non-human)
Glycylpeptide N-tetradecanoyltransferase 128 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: 395.46 | Molecular Weight (Monoisotopic): 395.1845 | AlogP: 3.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.64 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: 3.20 | CX LogD: 0.82 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -0.66 |
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] |
Source
Source(1):