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ID: ALA2074784
Max Phase: Preclinical
Molecular Formula: C10H8O6S
Molecular Weight: 256.24
Molecule Type: Small molecule
Associated Items:
ID: ALA2074784
Max Phase: Preclinical
Molecular Formula: C10H8O6S
Molecular Weight: 256.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(=O)oc2cc(OS(=O)(=O)O)ccc12
Standard InChI: InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)
Standard InChI Key: FUYLLJCBCKRIAL-UHFFFAOYSA-N
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Natural Product: Yes | 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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 256.24 | Molecular Weight (Monoisotopic): 256.0042 | AlogP: 1.28 | #Rotatable Bonds: 2 |
Polar Surface Area: 93.81 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: -2.32 | CX Basic pKa: | CX LogP: 1.30 | CX LogD: -1.07 |
Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.64 | Np Likeness Score: 0.29 |
1. Suzuki M, Suzuki H, Sugimoto Y, Sugiyama Y.. (2003) ABCG2 transports sulfated conjugates of steroids and xenobiotics., 278 (1): [PMID:12682043] [10.1074/jbc.m212399200] |
2. Cha SH, Sekine T, Kusuhara H, Yu E, Kim JY, Kim DK, Sugiyama Y, Kanai Y, Endou H.. (2000) Molecular cloning and characterization of multispecific organic anion transporter 4 expressed in the placenta., 275 (1): [PMID:10660625] [10.1074/jbc.275.6.4507] |
3. Correia MSP, Ballet C, Meistermann H, Conway LP, Globisch D.. (2019) Comprehensive kinetic and substrate specificity analysis of an arylsulfatase from Helix pomatia using mass spectrometry., 27 (6): [PMID:30738652] [10.1016/j.bmc.2019.01.031] |
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