| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2347831
Max Phase: Preclinical
Molecular Formula: C20H23ClN2O5S
Molecular Weight: 438.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Oc3ccc(Cl)cc3O)s2)CC1
Standard InChI: InChI=1S/C20H23ClN2O5S/c1-20(2,3)28-19(26)23-10-8-22(9-11-23)18(25)16-6-7-17(29-16)27-15-5-4-13(21)12-14(15)24/h4-7,12,24H,8-11H2,1-3H3
Standard InChI Key: SCLMNRGNCLBCLI-UHFFFAOYSA-N
Associated Targets(Human)
HFF 3142 Activities
Associated Targets(non-human)
Enoyl-acyl carrier reductase 64 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 |
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Properties
| Molecular Weight: 438.93 | Molecular Weight (Monoisotopic): 438.1016 | AlogP: 4.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.62 | CX Basic pKa: | CX LogP: 3.90 | CX LogD: 3.70 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.76 | Np Likeness Score: -0.87 |
References
| 1. Cheng G, Muench SP, Zhou Y, Afanador GA, Mui EJ, Fomovska A, Lai BS, Prigge ST, Woods S, Roberts CW, Hickman MR, Lee PJ, Leed SE, Auschwitz JM, Rice DW, McLeod R.. (2013) Design, synthesis, and biological activity of diaryl ether inhibitors of Toxoplasma gondii enoyl reductase., 23 (7): [PMID:23453069] [10.1016/j.bmcl.2013.02.019] |
Source
Source(1):