| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2261433
Max Phase: Preclinical
Molecular Formula: C16H18N2O4S
Molecular Weight: 334.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)C1=C(C)N=C(SCCC(=O)O)NC1c1cccc(O)c1
Standard InChI: InChI=1S/C16H18N2O4S/c1-9-14(10(2)19)15(11-4-3-5-12(20)8-11)18-16(17-9)23-7-6-13(21)22/h3-5,8,15,20H,6-7H2,1-2H3,(H,17,18)(H,21,22)
Standard InChI Key: LFVCHCWJLBIVBU-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: 334.40 | Molecular Weight (Monoisotopic): 334.0987 | AlogP: 2.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.99 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.62 | CX Basic pKa: 6.20 | CX LogP: 0.34 | CX LogD: -0.78 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -0.46 |
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):