ID: ALA5173498
Chembl Id: CHEMBL5173498
PubChem CID: 168276025
Max Phase: Preclinical
Molecular Formula: C20H15N3O2S
Molecular Weight: 361.43
Associated Items:
Canonical SMILES: COC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
Standard InChI: InChI=1S/C20H15N3O2S/c1-25-19(24)13-6-8-15(9-7-13)22-20-21-11-10-16(23-20)18-12-14-4-2-3-5-17(14)26-18/h2-12H,1H3,(H,21,22,23)
Standard InChI Key: LFKXXDAYMBHOIX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 361.43 | Molecular Weight (Monoisotopic): 361.0885 | AlogP: 4.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.04 | CX Basic pKa: 0.98 | CX LogP: 5.08 | CX LogD: 5.08 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -1.34 |
| 1. Galal KA, Truong A, Kwarcinski F, de Silva C, Avalani K, Havener TM, Chirgwin ME, Merten E, Ong HW, Willis C, Abdelwaly A, Helal MA, Derbyshire ER, Zutshi R, Drewry DH.. (2022) Identification of Novel 2,4,5-Trisubstituted Pyrimidines as Potent Dual Inhibitors of Plasmodial PfGSK3/PfPK6 with Activity against Blood Stage Parasites In Vitro., 65 (19.0): [PMID:36166733] [10.1021/acs.jmedchem.2c00996] |
Source(1):
