ID: ALA2074784

Max Phase: Preclinical

Molecular Formula: C10H8O6S

Molecular Weight: 256.24

Molecule Type: Small molecule

Associated Items:

Representations

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

Associated Targets(Human)

ATP-binding cassette sub-family G member 2 4927 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Solute carrier family 22 member 11 82 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 256.24Molecular Weight (Monoisotopic): 256.0042AlogP: 1.28#Rotatable Bonds: 2
Polar Surface Area: 93.81Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: -2.32CX Basic pKa: CX LogP: 1.30CX LogD: -1.07
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.64Np Likeness Score: 0.29

References

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]