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ID: ALA4446093
Max Phase: Preclinical
Molecular Formula: C15H13ClF4N2O2S
Molecular Weight: 396.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Nc2c(F)cccc2Cl)c(CNS(=O)(=O)C(F)(F)F)c1
Standard InChI: InChI=1S/C15H13ClF4N2O2S/c1-9-5-6-13(22-14-11(16)3-2-4-12(14)17)10(7-9)8-21-25(23,24)15(18,19)20/h2-7,21-22H,8H2,1H3
Standard InChI Key: MFWPLPXYGKCRTE-UHFFFAOYSA-N
Associated Targets(Human)
PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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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: 396.79 | Molecular Weight (Monoisotopic): 396.0322 | AlogP: 4.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.20 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.91 | CX Basic pKa: | CX LogP: 5.22 | CX LogD: 4.37 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.61 |
References
| 1. Rodríguez-Soacha DA, Scheiner M, Decker M.. (2019) Multi-target-directed-ligands acting as enzyme inhibitors and receptor ligands., 180 [PMID:31401465] [10.1016/j.ejmech.2019.07.040] |
Source
Source(1):