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2,2'-(4,4'-oxybis(methylene)bis(4,1-phenylene)bis(phenylboranediyl))bis(oxy)bis(N,N-dimethylethanamine) ID: ALA3133032
Chembl Id: CHEMBL3133032
PubChem CID: 16742753
Max Phase: Preclinical
Molecular Formula: C34H42B2N2O3
Molecular Weight: 548.35
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)CCOB(c1ccccc1)c1ccc(COCc2ccc(B(OCCN(C)C)c3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C34H42B2N2O3/c1-37(2)23-25-40-35(31-11-7-5-8-12-31)33-19-15-29(16-20-33)27-39-28-30-17-21-34(22-18-30)36(41-26-24-38(3)4)32-13-9-6-10-14-32/h5-22H,23-28H2,1-4H3
Standard InChI Key: DTCLGBKBZSVSLS-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 548.35Molecular Weight (Monoisotopic): 548.3382AlogP: ┄#Rotatable Bonds: ┄Polar Surface Area: ┄Molecular Species: ┄HBA: ┄HBD: ┄#RO5 Violations: ┄HBA (Lipinski): ┄HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: ┄CX LogD: ┄Aromatic Rings: ┄Heavy Atoms: ┄QED Weighted: ┄Np Likeness Score: ┄
References 1. Davda D, Martin BR.. (2014) Acyl protein thioesterase inhibitors as probes of dynamic S-palmitoylation., 5 (3): [PMID:25558349 ] [10.1039/c3md00333g ]