| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2205726
Max Phase: Preclinical
Molecular Formula: C16H25F4N3O9S
Molecular Weight: 380.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N.NCCOCCOCCNC(=O)C(F)c1ccc(OS(=O)(=O)O)cc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C14H21FN2O7S.C2HF3O2.H3N/c15-13(11-1-3-12(4-2-11)24-25(19,20)21)14(18)17-6-8-23-10-9-22-7-5-16;3-2(4,5)1(6)7;/h1-4,13H,5-10,16H2,(H,17,18)(H,19,20,21);(H,6,7);1H3
Standard InChI Key: DSYHHEWTWOFQBW-UHFFFAOYSA-N
Associated Targets(Human)
STS Tchem Steryl-sulfatase (1865 Activities)
ARSG Tbio Arylsulfatase G (2 Activities)
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Associated Targets(non-human)
atsA Arylsulfatase (9 Activities)
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atsA Arylsulfatase (15 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: 380.39 | Molecular Weight (Monoisotopic): 380.1054 | AlogP: -0.01 | #Rotatable Bonds: 12 |
| Polar Surface Area: 137.18 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -2.36 | CX Basic pKa: 9.45 | CX LogP: -1.48 | CX LogD: -1.48 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.34 | Np Likeness Score: -0.36 |
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):