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ID: ALA3930509
Max Phase: Preclinical
Molecular Formula: C20H25ClN6O4S
Molecular Weight: 480.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1S(=O)(=O)N(C)C
Standard InChI: InChI=1S/C20H25ClN6O4S/c1-12-19(14-6-7-16(31-5)17(10-14)32(29,30)26(3)4)27-20(24-12)15(11-18(21)25-27)23-9-8-22-13(2)28/h6-7,10-11,23H,8-9H2,1-5H3,(H,22,28)
Standard InChI Key: YAXLRXHZMSFBPB-UHFFFAOYSA-N
Associated Targets(Human)
PI4-kinase type II 62 Activities
PI4-kinase alpha subunit 184 Activities
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PI4-kinase beta subunit 1593 Activities
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Associated Targets(non-human)
Hepatitis C virus 23859 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: 480.98 | Molecular Weight (Monoisotopic): 480.1347 | AlogP: 2.17 | #Rotatable Bonds: 8 |
| Polar Surface Area: 117.93 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.20 | CX LogP: 0.57 | CX LogD: 0.57 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -1.64 |
References
| 1. Mejdrová I, Chalupská D, Plačková P, Müller C, Šála M, Klíma M, Baumlová A, Hřebabecký H, Procházková E, Dejmek M, Strunin D, Weber J, Lee G, Matoušová M, Mertlíková-Kaiserová H, Ziebuhr J, Birkus G, Boura E, Nencka R.. (2017) Rational Design of Novel Highly Potent and Selective Phosphatidylinositol 4-Kinase IIIβ (PI4KB) Inhibitors as Broad-Spectrum Antiviral Agents and Tools for Chemical Biology., 60 (1): [PMID:28004945] [10.1021/acs.jmedchem.6b01465] |
Source
Source(1):