| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270839
Max Phase: Preclinical
Molecular Formula: C19H15Cl2N5O
Molecular Weight: 400.27
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)c(Cl)c2)cc1Cl
Standard InChI: InChI=1S/C19H15Cl2N5O/c1-11-3-5-13(8-15(11)20)26-19-14(9-24-26)18(22-10-23-19)25-12-4-6-17(27-2)16(21)7-12/h3-10H,1-2H3,(H,22,23,25)
Standard InChI Key: VPIVUEMOWCZBAV-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 |
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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: 400.27 | Molecular Weight (Monoisotopic): 399.0654 | AlogP: 5.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.14 | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -2.13 |
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):