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ID: ALA1452461
Max Phase: Preclinical
Molecular Formula: C15H21NO3S
Molecular Weight: 295.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COC(=O)Cc1ccsc1)NCC1CCCCC1
Standard InChI: InChI=1S/C15H21NO3S/c17-14(16-9-12-4-2-1-3-5-12)10-19-15(18)8-13-6-7-20-11-13/h6-7,11-12H,1-5,8-10H2,(H,16,17)
Standard InChI Key: WCASLBBJEHPKHI-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: 295.40 | Molecular Weight (Monoisotopic): 295.1242 | AlogP: 2.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -1.82 |
References
| 1. PubChem BioAssay data set, |
