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ID: ALA3753789
Max Phase: Preclinical
Molecular Formula: C22H30N6O2
Molecular Weight: 410.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c(C)c1Cc1noc(-c2cccnc2OC2CCN(C(C)C)CC2)n1
Standard InChI: InChI=1S/C22H30N6O2/c1-14(2)28-11-8-17(9-12-28)29-21-18(7-6-10-23-21)22-24-20(26-30-22)13-19-15(3)25-27(5)16(19)4/h6-7,10,14,17H,8-9,11-13H2,1-5H3
Standard InChI Key: JQNXFHHBPDUHOR-UHFFFAOYSA-N
Associated Targets(Human)
Peptide N-myristoyltransferase 1 643 Activities
HepG2 196354 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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Plasmodium falciparum 966862 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: 410.52 | Molecular Weight (Monoisotopic): 410.2430 | AlogP: 3.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.10 | Molecular Species: BASE | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.05 | CX LogP: 2.85 | CX LogD: 1.20 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -1.93 |
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):