| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267224
Max Phase: Preclinical
Molecular Formula: C17H13ClN6OS
Molecular Weight: 384.85
Associated Items:
Representations
Canonical SMILES: O=c1nc(Cn2nnc(-c3ccccc3Cl)n2)[nH]c2sc3c(c12)CCC3
Standard InChI: InChI=1S/C17H13ClN6OS/c18-11-6-2-1-4-9(11)15-21-23-24(22-15)8-13-19-16(25)14-10-5-3-7-12(10)26-17(14)20-13/h1-2,4,6H,3,5,7-8H2,(H,19,20,25)
Standard InChI Key: QUSMQAUSFSPQAM-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: 384.85 | Molecular Weight (Monoisotopic): 384.0560 | AlogP: 2.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 4.86 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -2.55 |
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):