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ID: ALA4279243
Max Phase: Preclinical
Molecular Formula: C28H29N3O3S
Molecular Weight: 487.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N)C(=O)OC
Standard InChI: InChI=1S/C28H29N3O3S/c1-5-19(3)26(28(33)34-4)31-25(32)17-35-27-23(16-29)22(20-13-11-18(2)12-14-20)15-24(30-27)21-9-7-6-8-10-21/h6-15,19,26H,5,17H2,1-4H3,(H,31,32)/t19-,26-/m0/s1
Standard InChI Key: RHEOHRHFWQZVOW-SIBVEZHUSA-N
Associated Targets(Human)
HEK-293T (167025 Activities)
Associated Targets(non-human)
PA PA/PB1 (167 Activities)
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Influenza A virus (11224 Activities)
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MDCK (10148 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: 487.63 | Molecular Weight (Monoisotopic): 487.1930 | AlogP: 5.39 | #Rotatable Bonds: 9 |
| Polar Surface Area: 92.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.07 | CX Basic pKa: | CX LogP: 6.14 | CX LogD: 6.14 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: -1.28 |
References
| 1. D'Agostino I, Giacchello I, Nannetti G, Fallacara AL, Deodato D, Musumeci F, Grossi G, Palù G, Cau Y, Trist IM, Loregian A, Schenone S, Botta M.. (2018) Synthesis and biological evaluation of a library of hybrid derivatives as inhibitors of influenza virus PA-PB1 interaction., 157 [PMID:30142611] [10.1016/j.ejmech.2018.08.032] |
Source
Source(1):