| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2261696
Max Phase: Preclinical
Molecular Formula: C26H28N2O5S
Molecular Weight: 480.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC(S/C(=C\c2ccc(OC)cc2)C(=O)OCC)=NC1c1ccccc1
Standard InChI: InChI=1S/C26H28N2O5S/c1-5-32-24(29)21(16-18-12-14-20(31-4)15-13-18)34-26-27-17(3)22(25(30)33-6-2)23(28-26)19-10-8-7-9-11-19/h7-16,23H,5-6H2,1-4H3,(H,27,28)/b21-16-
Standard InChI Key: KZCLZTHWXHXZDO-PGMHBOJBSA-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: 480.59 | Molecular Weight (Monoisotopic): 480.1719 | AlogP: 4.87 | #Rotatable Bonds: 8 |
| 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: 4.28 | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -0.49 |
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):