The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
SID24802130 ID: ALA1510581
Chembl Id: CHEMBL1510581
PubChem CID: 1103262
Max Phase: Preclinical
Molecular Formula: C19H13NO6S
Molecular Weight: 383.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1cccs1
Standard InChI: InChI=1S/C19H13NO6S/c21-17(16-2-1-9-27-16)20-11-3-5-12(6-4-11)26-13-7-8-14(18(22)23)15(10-13)19(24)25/h1-10H,(H,20,21)(H,22,23)(H,24,25)
Standard InChI Key: VKKPSTNNWLZUQM-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 383.38Molecular Weight (Monoisotopic): 383.0464AlogP: 4.19#Rotatable Bonds: 6Polar Surface Area: 112.93Molecular Species: ACIDHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.84CX Basic pKa: ┄CX LogP: 3.79CX LogD: -1.57Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.59Np Likeness Score: -1.31
References 1. PubChem BioAssay data set,
