| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281907
Max Phase: Preclinical
Molecular Formula: C15H12N6OS2
Molecular Weight: 356.44
Associated Items:
Representations
Canonical SMILES: Nc1c(-n2nnc(-c3cccs3)n2)c(=O)[nH]c2sc3c(c12)CCC3
Standard InChI: InChI=1S/C15H12N6OS2/c16-11-10-7-3-1-4-8(7)24-15(10)17-14(22)12(11)21-19-13(18-20-21)9-5-2-6-23-9/h2,5-6H,1,3-4H2,(H3,16,17,22)
Standard InChI Key: AWESXODJRRKJNI-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: 356.44 | Molecular Weight (Monoisotopic): 356.0514 | AlogP: 2.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 102.48 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.15 | CX Basic pKa: 0.96 | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -2.23 |
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):