| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5282498
Max Phase: Preclinical
Molecular Formula: C22H21N3OS2
Molecular Weight: 407.56
Associated Items:
Representations
Canonical SMILES: CSc1ccc([C@@H]2CC(=O)N3CN(c4ccccc4C)CSC3=C2C#N)cc1
Standard InChI: InChI=1S/C22H21N3OS2/c1-15-5-3-4-6-20(15)24-13-25-21(26)11-18(19(12-23)22(25)28-14-24)16-7-9-17(27-2)10-8-16/h3-10,18H,11,13-14H2,1-2H3/t18-/m0/s1
Standard InChI Key: BPUPYESOOCJFSB-SFHVURJKSA-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 |
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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: 407.56 | Molecular Weight (Monoisotopic): 407.1126 | AlogP: 4.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.68 |
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):