| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2138467
Max Phase: Preclinical
Molecular Formula: C15H24N2O4S
Molecular Weight: 328.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H]1COc2cc(N(C)CCO)ccc2S(=O)(=O)N1
Standard InChI: InChI=1S/C15H24N2O4S/c1-11(2)8-12-10-21-14-9-13(17(3)6-7-18)4-5-15(14)22(19,20)16-12/h4-5,9,11-12,16,18H,6-8,10H2,1-3H3/t12-/m1/s1
Standard InChI Key: MLLXVRHEACHFAE-GFCCVEGCSA-N
Associated Targets(non-human)
Putative uncharacterized protein 6616 Activities
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: 328.43 | Molecular Weight (Monoisotopic): 328.1457 | AlogP: 1.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.31 | CX Basic pKa: 0.01 | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):