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3,4-dichlorophenyl 3-deoxy-3-(4-methoxyphenylamino)-1-thio-alpha-D-gulopyranoside ID: ALA4524671
Chembl Id: CHEMBL4524671
PubChem CID: 155538499
Max Phase: Preclinical
Molecular Formula: C19H21Cl2NO5S
Molecular Weight: 446.35
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(N[C@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)cc1
Standard InChI: InChI=1S/C19H21Cl2NO5S/c1-26-11-4-2-10(3-5-11)22-16-17(24)15(9-23)27-19(18(16)25)28-12-6-7-13(20)14(21)8-12/h2-8,15-19,22-25H,9H2,1H3/t15-,16-,17+,18-,19-/m1/s1
Standard InChI Key: LZZVVBWVAFTDIA-UJWQCDCRSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 446.35Molecular Weight (Monoisotopic): 445.0517AlogP: 3.01#Rotatable Bonds: 6Polar Surface Area: 91.18Molecular Species: NEUTRALHBA: 7HBD: 4#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.96CX Basic pKa: 4.10CX LogP: 2.81CX LogD: 2.81Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.54Np Likeness Score: -0.15
References 1. Mahanti M, Pal KB, Sundin AP, Leffler H, Nilsson UJ.. (2020) Epimers Switch Galectin-9 Domain Selectivity: 3N -Aryl Galactosides Bind the C-Terminal and Gulosides Bind the N-Terminal., 11 (1): [PMID:31938460 ] [10.1021/acsmedchemlett.9b00396 ]