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ID: ALA3392450
Max Phase: Preclinical
Molecular Formula: C16H15NO7S
Molecular Weight: 365.36
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=C(O)c1ccc(S(=O)(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1
Standard InChI: InChI=1S/C16H15NO7S/c18-12-5-1-10(2-6-12)9-14(16(21)22)17-25(23,24)13-7-3-11(4-8-13)15(19)20/h1-8,14,17-18H,9H2,(H,19,20)(H,21,22)/t14-/m1/s1
Standard InChI Key: FSASAUKVKFZKJM-CQSZACIVSA-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
Properties Molecular Weight: 365.36Molecular Weight (Monoisotopic): 365.0569AlogP: 1.06#Rotatable Bonds: 7Polar Surface Area: 141.00Molecular Species: ACIDHBA: 5HBD: 4#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): 0CX Acidic pKa: 2.70CX Basic pKa: CX LogP: 1.86CX LogD: -5.00Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.57Np Likeness Score: -0.44
References 1. PubChem BioAssay data set,
