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ID: ALA4470652
Max Phase: Preclinical
Molecular Formula: C21H26N6O
Molecular Weight: 378.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(-n2cc(-c3ccnc(NCCC4CCCN4C)n3)cn2)c1
Standard InChI: InChI=1S/C21H26N6O/c1-26-12-4-6-17(26)8-10-22-21-23-11-9-20(25-21)16-14-24-27(15-16)18-5-3-7-19(13-18)28-2/h3,5,7,9,11,13-15,17H,4,6,8,10,12H2,1-2H3,(H,22,23,25)
Standard InChI Key: ADYMPTOMRJWSQN-UHFFFAOYSA-N
Associated Targets(Human)
Peptide N-myristoyltransferase 1 643 Activities
Associated Targets(non-human)
Glycylpeptide N-tetradecanoyltransferase 109 Activities
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Dengue virus type 2 NS3 protein 2214 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 378.48 | Molecular Weight (Monoisotopic): 378.2168 | AlogP: 3.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.10 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.23 | CX LogP: 2.71 | CX LogD: 0.88 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -1.70 |
References
| 1. Kersten C, Fleischer E, Kehrein J, Borek C, Jaenicke E, Sotriffer C, Brenk R.. (2020) How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study Using N-Myristoyltransferases as a Model System., 63 (5): [PMID:31423787] [10.1021/acs.jmedchem.9b00586] |
Source
Source(1):