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ID: ALA5186081
Max Phase: Preclinical
Molecular Formula: C22H23Cl2N5O2S
Molecular Weight: 492.43
Associated Items:
Representations
Canonical SMILES: O=C(NCCCN1CCOCC1)c1ccc(Nc2ncc(Cl)c(-c3ccc(Cl)s3)n2)cc1
Standard InChI: InChI=1S/C22H23Cl2N5O2S/c23-17-14-26-22(28-20(17)18-6-7-19(24)32-18)27-16-4-2-15(3-5-16)21(30)25-8-1-9-29-10-12-31-13-11-29/h2-7,14H,1,8-13H2,(H,25,30)(H,26,27,28)
Standard InChI Key: FCGZLWCVWFYUTA-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Glycogen synthase kinase 3 64 Activities
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Plasmodium falciparum 966862 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: 492.43 | Molecular Weight (Monoisotopic): 491.0950 | AlogP: 4.71 | #Rotatable Bonds: 8 |
| Polar Surface Area: 79.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 7.01 | CX LogP: 4.29 | CX LogD: 4.14 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -1.93 |
References
| 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
Source(1):