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ID: ALA1527508
Max Phase: Preclinical
Molecular Formula: C16H14Cl2FNO4S
Molecular Weight: 406.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(Cl)cc1N(Cc1c(F)cccc1Cl)S(C)(=O)=O
Standard InChI: InChI=1S/C16H14Cl2FNO4S/c1-24-16(21)11-7-6-10(17)8-15(11)20(25(2,22)23)9-12-13(18)4-3-5-14(12)19/h3-8H,9H2,1-2H3
Standard InChI Key: IRVDBCFCKYCZRR-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 406.26 | Molecular Weight (Monoisotopic): 405.0005 | AlogP: 3.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
