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ID: ALA3754763
Max Phase: Preclinical
Molecular Formula: C21H28N6O2
Molecular Weight: 396.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCC(Oc2ncccc2-c2nc(Cc3c(C)nn(C)c3C)no2)CC1
Standard InChI: InChI=1S/C21H28N6O2/c1-5-27-11-8-16(9-12-27)28-20-17(7-6-10-22-20)21-23-19(25-29-21)13-18-14(2)24-26(4)15(18)3/h6-7,10,16H,5,8-9,11-13H2,1-4H3
Standard InChI Key: VGCLEAKZDSHWCT-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
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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: 396.50 | Molecular Weight (Monoisotopic): 396.2274 | AlogP: 2.94 | #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: 8.77 | CX LogP: 2.44 | CX LogD: 1.06 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -1.97 |
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):