| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2261694
Max Phase: Preclinical
Molecular Formula: C18H22N2O4S
Molecular Weight: 362.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CSC1=NC(c2ccccc2)C(C(=O)OCC)=C(C)N1
Standard InChI: InChI=1S/C18H22N2O4S/c1-4-23-14(21)11-25-18-19-12(3)15(17(22)24-5-2)16(20-18)13-9-7-6-8-10-13/h6-10,16H,4-5,11H2,1-3H3,(H,19,20)
Standard InChI Key: CSFLTOKYCLUEIU-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: 362.45 | Molecular Weight (Monoisotopic): 362.1300 | AlogP: 2.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.16 | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -0.79 |
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):