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ID: ALA3392580
Max Phase: Preclinical
Molecular Formula: C16H21NO4S
Molecular Weight: 323.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CCN(C(CC(C)C)C(=O)O)S(=O)(=O)c2ccccc21
Standard InChI: InChI=1S/C16H21NO4S/c1-11(2)10-14(16(18)19)17-9-8-12(3)13-6-4-5-7-15(13)22(17,20)21/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19)
Standard InChI Key: AAYIYYBVFYVOHM-UHFFFAOYSA-N
Associated Targets(Human)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 323.41 | Molecular Weight (Monoisotopic): 323.1191 | AlogP: 2.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.68 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.45 | CX Basic pKa: | CX LogP: 2.89 | CX LogD: -0.50 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.92 | Np Likeness Score: -0.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):