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ID: ALA4172018
Max Phase: Preclinical
Molecular Formula: C23H24N2O2S
Molecular Weight: 392.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSc1c(C(=O)N2CCCC2)cnc2ccc(OCc3ccccc3)cc12
Standard InChI: InChI=1S/C23H24N2O2S/c1-2-28-22-19-14-18(27-16-17-8-4-3-5-9-17)10-11-21(19)24-15-20(22)23(26)25-12-6-7-13-25/h3-5,8-11,14-15H,2,6-7,12-13,16H2,1H3
Standard InChI Key: GBJDLSVCIIOWSX-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: 392.52 | Molecular Weight (Monoisotopic): 392.1558 | AlogP: 5.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.47 | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.35 |
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):