| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2261695
Max Phase: Preclinical
Molecular Formula: C19H24N2O5S
Molecular Weight: 392.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CSC1=NC(c2ccccc2OC)C(C(=O)OCC)=C(C)N1
Standard InChI: InChI=1S/C19H24N2O5S/c1-5-25-15(22)11-27-19-20-12(3)16(18(23)26-6-2)17(21-19)13-9-7-8-10-14(13)24-4/h7-10,17H,5-6,11H2,1-4H3,(H,20,21)
Standard InChI Key: USNYWZWUDLMIJZ-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Bifunctional dihydrofolate reductase-thymidylate synthase 52 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Toxoplasma gondii 4585 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: Small molecule | 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: 392.48 | Molecular Weight (Monoisotopic): 392.1406 | AlogP: 2.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.22 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.11 | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.67 |
References
| 1. Saudi MNS, Gaafar MR, El-Azzouni MZ, Ibrahim MA, Eissa MM. (2008) Synthesis and evaluation of some pyrimidine analogs against toxoplasmosis, 17 (9): [10.1007/s00044-008-9097-0] |
Source
Source(1):