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ID: ALA3902513
Max Phase: Preclinical
Molecular Formula: C24H31ClN6O5S
Molecular Weight: 551.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1S(=O)(=O)N1CCC(CO)CC1
Standard InChI: InChI=1S/C24H31ClN6O5S/c1-15-23(31-24(28-15)19(13-22(25)29-31)27-9-8-26-16(2)33)18-4-5-20(36-3)21(12-18)37(34,35)30-10-6-17(14-32)7-11-30/h4-5,12-13,17,27,32H,6-11,14H2,1-3H3,(H,26,33)
Standard InChI Key: IEPPNMCWFCTFFK-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: 551.07 | Molecular Weight (Monoisotopic): 550.1765 | AlogP: 2.31 | #Rotatable Bonds: 9 |
| Polar Surface Area: 138.16 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.20 | CX LogP: 0.34 | CX LogD: 0.34 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.35 | Np Likeness Score: -1.43 |
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):