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SID24837108 ID: ALA1391480
Chembl Id: CHEMBL1391480
PubChem CID: 2395332
Max Phase: Preclinical
Molecular Formula: C20H22N4O4S2
Molecular Weight: 446.55
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCc1nnc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)s1
Standard InChI: InChI=1S/C20H22N4O4S2/c1-4-19-22-23-20(29-19)21-18(25)13-28-16-9-7-15(8-10-16)24(3)30(26,27)17-11-5-14(2)6-12-17/h5-12H,4,13H2,1-3H3,(H,21,23,25)
Standard InChI Key: BZULQYFYDUIGLN-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: 446.55Molecular Weight (Monoisotopic): 446.1082AlogP: 3.25#Rotatable Bonds: 8Polar Surface Area: 101.49Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.73CX Basic pKa: ┄CX LogP: 3.24CX LogD: 2.57Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.57Np Likeness Score: -2.51
References 1. PubChem BioAssay data set,
