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SID49816999 ID: ALA3199687
Chembl Id: CHEMBL3199687
PubChem CID: 8032974
Max Phase: Preclinical
Molecular Formula: C20H18N2O5S
Molecular Weight: 398.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C20H18N2O5S/c1-13-2-4-14(5-3-13)11-22-8-9-28-20(22)21-18(25)12-27-19(26)16-7-6-15(23)10-17(16)24/h2-10,23-24H,11-12H2,1H3/b21-20-
Standard InChI Key: AIIGKHQHTPRBST-MRCUWXFGSA-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: 398.44Molecular Weight (Monoisotopic): 398.0936AlogP: 2.60#Rotatable Bonds: 5Polar Surface Area: 101.12Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.57CX Basic pKa: 0.33CX LogP: 4.25CX LogD: 4.22Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.64Np Likeness Score: -1.14
References 1. PubChem BioAssay data set,
