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ID: ALA4529879
Max Phase: Preclinical
Molecular Formula: C16H22N4OS2
Molecular Weight: 350.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1nc(C)c(-c2csc(NC3CCC(C)CC3)n2)s1
Standard InChI: InChI=1S/C16H22N4OS2/c1-9-4-6-12(7-5-9)19-15-20-13(8-22-15)14-10(2)17-16(23-14)18-11(3)21/h8-9,12H,4-7H2,1-3H3,(H,19,20)(H,17,18,21)
Standard InChI Key: VMMNKJYKNQCTSD-UHFFFAOYSA-N
Associated Targets(Human)
PI4-kinase beta subunit 1593 Activities
RD 1212 Activities
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Associated Targets(non-human)
Enterovirus A71 1246 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 350.51 | Molecular Weight (Monoisotopic): 350.1235 | AlogP: 4.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.98 | CX Basic pKa: 2.58 | CX LogP: 3.62 | CX LogD: 3.52 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -1.77 |
References
| 1. Tassini S, Langron E, Delang L, Mirabelli C, Lanko K, Crespan E, Kissova M, Tagliavini G, Fontò G, Bertoni S, Palese S, Giorgio C, Ravanetti F, Ragionieri L, Zamperini C, Mancini A, Dreassi E, Maga G, Vergani P, Neyts J, Radi M.. (2019) Multitarget CFTR Modulators Endowed with Multiple Beneficial Side Effects for Cystic Fibrosis Patients: Toward a Simplified Therapeutic Approach †., 62 (23): [PMID:31729878] [10.1021/acs.jmedchem.9b01416] |
Source
Source(1):