| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282405
Max Phase: Preclinical
Molecular Formula: C16H14N2O4
Molecular Weight: 298.30
Associated Items:
Representations
Canonical SMILES: O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NO
Standard InChI: InChI=1S/C16H14N2O4/c19-13(17-22)8-3-9-18-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(18)21/h1-2,4-7,22H,3,8-9H2,(H,17,19)
Standard InChI Key: GBPSCCPAXYTNMB-UHFFFAOYSA-N
Associated Targets(non-human)
Toxoplasma gondii 4585 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 298.30 | Molecular Weight (Monoisotopic): 298.0954 | AlogP: 1.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.91 | CX Basic pKa: | CX LogP: 1.10 | CX LogD: 1.09 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: -0.65 |
References
| 1. Wu RZ, Zhou HY, Song JF, Xia QH, Hu W, Mou XD, Li X.. (2021) Chemotherapeutics for Toxoplasma gondii: Molecular Biotargets, Binding Modes, and Structure-Activity Relationship Investigations., 64 (24.0): [PMID:34894691] [10.1021/acs.jmedchem.1c01569] |
Source
Source(1):