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ID: ALA4167529
Max Phase: Preclinical
Molecular Formula: C21H22N2O3S
Molecular Weight: 382.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSc1c(C(=O)NCCO)cnc2ccc(OCc3ccccc3)cc12
Standard InChI: InChI=1S/C21H22N2O3S/c1-2-27-20-17-12-16(26-14-15-6-4-3-5-7-15)8-9-19(17)23-13-18(20)21(25)22-10-11-24/h3-9,12-13,24H,2,10-11,14H2,1H3,(H,22,25)
Standard InChI Key: JWUKGSSDSKHMHA-UHFFFAOYSA-N
Associated Targets(Human)
Peptide N-myristoyltransferase 1 643 Activities
Peptide N-myristoyltransferase 2 44 Activities
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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: 382.49 | Molecular Weight (Monoisotopic): 382.1351 | AlogP: 3.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 71.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.82 | CX Basic pKa: 3.48 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -1.15 |
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):