| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2205724
Max Phase: Preclinical
Molecular Formula: C7H6F2O4S
Molecular Weight: 224.18
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 4-(Difluoromethyl)Phenyl Hydrogen Sulfate
Synonyms from Alternative Forms(1):
Canonical SMILES: O=S(=O)(O)Oc1ccc(C(F)F)cc1
Standard InChI: InChI=1S/C7H6F2O4S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4,7H,(H,10,11,12)
Standard InChI Key: XFZBMXOEFQYZPS-UHFFFAOYSA-N
Associated Targets(non-human)
atsA Arylsulfatase (9 Activities)
atsA Arylsulfatase (15 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 224.18 | Molecular Weight (Monoisotopic): 223.9955 | AlogP: 1.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -2.69 | CX Basic pKa: | CX LogP: 1.58 | CX LogD: -0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.79 | Np Likeness Score: -0.07 |
References
| 1. Lenger J, Schröder M, Ennemann EC, Müller B, Wong CH, Noll T, Dierks T, Hanson SR, Sewald N.. (2012) Evaluation of sulfatase-directed quinone methide traps for proteomics., 20 (2): [PMID:21570853] [10.1016/j.bmc.2011.04.044] |
Source
Source(1):