| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2261693
Max Phase: Preclinical
Molecular Formula: C22H20ClN3O5S
Molecular Weight: 473.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)N=C(SCC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)NC1c1ccccc1
Standard InChI: InChI=1S/C22H20ClN3O5S/c1-3-31-21(28)19-13(2)24-22(25-20(19)14-7-5-4-6-8-14)32-12-18(27)15-9-10-16(23)17(11-15)26(29)30/h4-11,20H,3,12H2,1-2H3,(H,24,25)
Standard InChI Key: VGTPYWFPZMWGMC-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: 473.94 | Molecular Weight (Monoisotopic): 473.0812 | AlogP: 4.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.90 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.29 | CX Basic pKa: 5.64 | CX LogP: 4.54 | CX LogD: 4.53 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.27 | Np Likeness Score: -1.54 |
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):