ID: ALA4165870
Chembl Id: CHEMBL4165870
PubChem CID: 56639562
Max Phase: Preclinical
Molecular Formula: C22H25N3O2S
Molecular Weight: 395.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)c1cccc(C)c1S2
Standard InChI: InChI=1S/C22H25N3O2S/c1-3-25-11-5-7-16(25)13-23-21(26)15-9-10-19-18(12-15)24-22(27)17-8-4-6-14(2)20(17)28-19/h4,6,8-10,12,16H,3,5,7,11,13H2,1-2H3,(H,23,26)(H,24,27)/t16-/m1/s1
Standard InChI Key: TUAFUWGZCFIOSV-MRXNPFEDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 395.53 | Molecular Weight (Monoisotopic): 395.1667 | AlogP: 3.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.44 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.59 | CX LogP: 3.71 | CX LogD: 2.49 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.82 | Np Likeness Score: -1.20 |
| 1. Alencar N, Sola I, Linares M, Juárez-Jiménez J, Pont C, Viayna A, Vílchez D, Sampedro C, Abad P, Pérez-Benavente S, Lameira J, Bautista JM, Muñoz-Torrero D, Luque FJ.. (2018) First homology model of Plasmodium falciparum glucose-6-phosphate dehydrogenase: Discovery of selective substrate analog-based inhibitors as novel antimalarial agents., 146 [PMID:29407943] [10.1016/j.ejmech.2018.01.044] |
| 2. Koperniku A, Garcia AA, Mochly-Rosen D.. (2022) Boosting the Discovery of Small Molecule Inhibitors of Glucose-6-Phosphate Dehydrogenase for the Treatment of Cancer, Infectious Diseases, and Inflammation., 65 (6.0): [PMID:35239352] [10.1021/acs.jmedchem.1c01577] |
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