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SID4259150
ID: ALA1469613
Chembl Id: CHEMBL1469613
Cas Number: 832686-45-0
PubChem CID: 2234313
Max Phase: Preclinical
Molecular Formula: C15H23NO3S
Molecular Weight: 297.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(S(=O)(=O)NC2CCCCC2)c(C)c1C
Standard InChI: InChI=1S/C15H23NO3S/c1-11-12(2)15(10-9-14(11)19-3)20(17,18)16-13-7-5-4-6-8-13/h9-10,13,16H,4-8H2,1-3H3
Standard InChI Key: ZMHDADCLQSKBRJ-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 |
|---|
Calculated Properties
| Molecular Weight: 297.42 | Molecular Weight (Monoisotopic): 297.1399 | AlogP: 2.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.70 | CX Basic pKa: ┄ | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.93 | Np Likeness Score: -1.13 |
References
| 1. PubChem BioAssay data set, |
