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ID: ALA1532116
Max Phase: Preclinical
Molecular Formula: C13H18N2O4S
Molecular Weight: 298.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N2CCC(C)CC2)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C13H18N2O4S/c1-10-5-7-14(8-6-10)20(18,19)13-4-3-11(2)9-12(13)15(16)17/h3-4,9-10H,5-8H2,1-2H3
Standard InChI Key: COHYHHYKQNHPKC-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: 298.36 | Molecular Weight (Monoisotopic): 298.0987 | AlogP: 2.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.52 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: -2.09 |
References
| 1. PubChem BioAssay data set, |
