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ID: ALA1382511
Max Phase: Preclinical
Molecular Formula: C12H18N2O5S
Molecular Weight: 302.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(S(=O)(=O)N2CCC(O)CC2)n1C
Standard InChI: InChI=1S/C12H18N2O5S/c1-13-10(12(16)19-2)3-4-11(13)20(17,18)14-7-5-9(15)6-8-14/h3-4,9,15H,5-8H2,1-2H3
Standard InChI Key: PZOPMNWHCYCCBI-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: 302.35 | Molecular Weight (Monoisotopic): 302.0936 | AlogP: -0.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 88.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.34 | CX LogD: -0.34 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.76 |
References
| 1. PubChem BioAssay data set, |
