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ID: ALA4435880
Max Phase: Preclinical
Molecular Formula: C20H29N5O
Molecular Weight: 355.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cncn1C(C)C(=O)NCc1cccnc1C1CCCN(C)CC1
Standard InChI: InChI=1S/C20H29N5O/c1-15-12-21-14-25(15)16(2)20(26)23-13-18-6-4-9-22-19(18)17-7-5-10-24(3)11-8-17/h4,6,9,12,14,16-17H,5,7-8,10-11,13H2,1-3H3,(H,23,26)
Standard InChI Key: LCFCRUDLPGTLCB-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: 355.49 | Molecular Weight (Monoisotopic): 355.2372 | AlogP: 2.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.05 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.14 | CX LogP: 1.31 | CX LogD: -0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.90 | Np Likeness Score: -1.30 |
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):