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ID: ALA1350093
Max Phase: Preclinical
Molecular Formula: C16H16N2O4S
Molecular Weight: 332.38
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COC(=O)c1cc(C(=O)CSc2nc(C)cc(C)n2)ccc1O
Standard InChI: InChI=1S/C16H16N2O4S/c1-9-6-10(2)18-16(17-9)23-8-14(20)11-4-5-13(19)12(7-11)15(21)22-3/h4-7,19H,8H2,1-3H3
Standard InChI Key: OPXMZNSFIUHMNP-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
Properties Molecular Weight: 332.38Molecular Weight (Monoisotopic): 332.0831AlogP: 2.56#Rotatable Bonds: 5Polar Surface Area: 89.38Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 7.99CX Basic pKa: 3.46CX LogP: 2.89CX LogD: 2.79Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.39Np Likeness Score: -1.09
References 1. PubChem BioAssay data set, 2. Khedkar SA, Sun X, Rigby AC, Feinberg MW.. (2015) Discovery of small molecule inhibitors to Krüppel-like factor 10 (KLF10): implications for modulation of T regulatory cell differentiation., 58 (3): [PMID:25581017 ] [10.1021/jm5018187 ] 3. (2017) Use of small molecule inhibitors to klf10 for modulation of t regulatory cells and cancer immunotherapy,
