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ID: ALA1595978
Max Phase: Preclinical
Molecular Formula: C21H26N2O6S2
Molecular Weight: 466.58
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1
Standard InChI: InChI=1S/C21H26N2O6S2/c1-4-29-21(24)20-15-22(30(25,26)18-9-5-16(2)6-10-18)13-14-23(20)31(27,28)19-11-7-17(3)8-12-19/h5-12,20H,4,13-15H2,1-3H3
Standard InChI Key: NOUSMLMZKBDRAG-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: 466.58Molecular Weight (Monoisotopic): 466.1232AlogP: 1.93#Rotatable Bonds: 6Polar Surface Area: 101.06Molecular Species: NEUTRALHBA: 6HBD: 0#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 2.93CX LogD: 2.93Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.60Np Likeness Score: -1.32
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set,
