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ID: ALA5288342
Max Phase: Preclinical
Molecular Formula: C21H19ClN4O
Molecular Weight: 378.86
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2ncnc3c2ccn3-c2ccc(C)c(C)c2)cc1Cl
Standard InChI: InChI=1S/C21H19ClN4O/c1-13-4-6-16(10-14(13)2)26-9-8-17-20(23-12-24-21(17)26)25-15-5-7-19(27-3)18(22)11-15/h4-12H,1-3H3,(H,23,24,25)
Standard InChI Key: DZIHITUUUPJMOQ-UHFFFAOYSA-N
Associated Targets(Human)
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 |
|---|
Properties
| Molecular Weight: 378.86 | Molecular Weight (Monoisotopic): 378.1247 | AlogP: 5.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.85 | CX LogP: 5.91 | CX LogD: 5.90 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -1.53 |
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] |
