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SID49717120
ID: ALA1587584
Chembl Id: CHEMBL1587584
PubChem CID: 15996002
Max Phase: Preclinical
Molecular Formula: C19H22N2O6S
Molecular Weight: 406.46
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(S(=O)(=O)N2CCN(CC(=O)c3ccc(O)c(O)c3)CC2)cc1
Standard InChI: InChI=1S/C19H22N2O6S/c1-27-15-3-5-16(6-4-15)28(25,26)21-10-8-20(9-11-21)13-19(24)14-2-7-17(22)18(23)12-14/h2-7,12,22-23H,8-11,13H2,1H3
Standard InChI Key: NEWGYHZWONDJLW-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: 406.46 | Molecular Weight (Monoisotopic): 406.1199 | AlogP: 1.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.85 | CX Basic pKa: 3.71 | CX LogP: 1.34 | CX LogD: 1.21 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.18 |
References
| 1. PubChem BioAssay data set, |
