| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2261434
Max Phase: Preclinical
Molecular Formula: C18H22N2O5S
Molecular Weight: 378.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)N=C(SCCC(=O)O)NC1c1ccccc1OC
Standard InChI: InChI=1S/C18H22N2O5S/c1-4-25-17(23)15-11(2)19-18(26-10-9-14(21)22)20-16(15)12-7-5-6-8-13(12)24-3/h5-8,16H,4,9-10H2,1-3H3,(H,19,20)(H,21,22)
Standard InChI Key: JYPKSMDSADPSKN-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: 378.45 | Molecular Weight (Monoisotopic): 378.1249 | AlogP: 2.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.22 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.41 | CX Basic pKa: 5.67 | CX LogP: 0.88 | CX LogD: -0.57 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.76 |
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):