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ID: ALA3213979
Max Phase: Preclinical
Molecular Formula: C18H22N2O4S
Molecular Weight: 362.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC(=O)O/N=C(\C)c1ccn(S(=O)(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C18H22N2O4S/c1-3-4-6-11-18(21)24-19-15(2)16-12-13-20(14-16)25(22,23)17-9-7-5-8-10-17/h5,7-10,12-14H,3-4,6,11H2,1-2H3/b19-15+
Standard InChI Key: KRWPEFQZKLMQNL-XDJHFCHBSA-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: 362.45 | Molecular Weight (Monoisotopic): 362.1300 | AlogP: 3.57 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.12 | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.31 | Np Likeness Score: -0.86 |
References
| 1. PubChem BioAssay data set, |
