| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3942710
Max Phase: Preclinical
Molecular Formula: C22H22ClN5O
Molecular Weight: 407.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)cc4)c(C)nc23)ccn1
Standard InChI: InChI=1S/C22H22ClN5O/c1-4-17-11-15(9-10-24-17)13-25-19-12-20(23)27-28-21(14(2)26-22(19)28)16-5-7-18(29-3)8-6-16/h5-12,25H,4,13H2,1-3H3
Standard InChI Key: WPVNZKRDXBNIBL-UHFFFAOYSA-N
Associated Targets(Human)
PI4-kinase beta subunit 1593 Activities
PI4-kinase type II 62 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PI4-kinase alpha subunit 184 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: 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: 407.91 | Molecular Weight (Monoisotopic): 407.1513 | AlogP: 4.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.55 | CX LogP: 3.83 | CX LogD: 3.82 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.22 |
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):