| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5271088
Max Phase: Preclinical
Molecular Formula: C17H15ClN6O
Molecular Weight: 354.80
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2ncnc3c2ccn3Cc2c[nH]cn2)cc1Cl
Standard InChI: InChI=1S/C17H15ClN6O/c1-25-15-3-2-11(6-14(15)18)23-16-13-4-5-24(17(13)22-10-21-16)8-12-7-19-9-20-12/h2-7,9-10H,8H2,1H3,(H,19,20)(H,21,22,23)
Standard InChI Key: FFXJQRIGPNSNJF-UHFFFAOYSA-N
Associated Targets(Human)
Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha 1501 Activities
PI3-kinase p110-gamma subunit 5411 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: | 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 |
|---|
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: 354.80 | Molecular Weight (Monoisotopic): 354.0996 | AlogP: 3.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.65 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.32 | CX LogP: 2.91 | CX LogD: 2.88 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -1.26 |
References
| 1. Willems HMG, Edwards S, Boffey HK, Chawner SJ, Green C, Romero T, Winpenny D, Skidmore J, Clarke JH, Andrews SP.. (2023) Identification of ARUK2002821 as an isoform-selective PI5P4Kα inhibitor., 14 (5): [PMID:37252102] [10.1039/d3md00039g] |
Source
Source(1):