| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3745893
Max Phase: Preclinical
Molecular Formula: C13H16N2O3S
Molecular Weight: 280.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2cccc(OS(=O)(=O)CCCN)c2n1
Standard InChI: InChI=1S/C13H16N2O3S/c1-10-6-7-11-4-2-5-12(13(11)15-10)18-19(16,17)9-3-8-14/h2,4-7H,3,8-9,14H2,1H3
Standard InChI Key: HUJIXWYWPZLVRI-UHFFFAOYSA-N
Associated Targets(Human)
Serum 1292 Activities
Associated Targets(non-human)
Liver 8163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 280.35 | Molecular Weight (Monoisotopic): 280.0882 | AlogP: 1.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.28 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.17 | CX LogP: 0.78 | CX LogD: -1.80 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -0.81 |
References
| 1. Hanaya K, Yoshioka S, Ariyasu S, Aoki S, Shoji M, Sugai T.. (2016) Development of a novel sulfonate ester-based prodrug strategy., 26 (2): [PMID:26642767] [10.1016/j.bmcl.2015.11.074] |
Source
Source(1):