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ID: ALA4170629
Max Phase: Preclinical
Molecular Formula: C19H19NO2S
Molecular Weight: 325.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSc1c(CO)cnc2ccc(OCc3ccccc3)cc12
Standard InChI: InChI=1S/C19H19NO2S/c1-2-23-19-15(12-21)11-20-18-9-8-16(10-17(18)19)22-13-14-6-4-3-5-7-14/h3-11,21H,2,12-13H2,1H3
Standard InChI Key: BIDHHFFSZQSXHG-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: 325.43 | Molecular Weight (Monoisotopic): 325.1136 | AlogP: 4.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 42.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.30 | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -0.76 |
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):