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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)

LYPLA2 Tchem Acyl-protein thioesterase 2 (25 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LYPLA1 Tchem Acyl-protein thioesterase 1 (16 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: 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.,  (3): [PMID:25558349] [10.1039/c3md00333g]

Source