5,11,17,23-tetrakis[(hydroxyphenylphosphinoyl)methyl]-25,26,27,28-tetrahydroxythiacalix[4]arene

ID: ALA4540813

Chembl Id: CHEMBL4540813

PubChem CID: 155550512

Max Phase: Preclinical

Molecular Formula: C52H44O12P4S4

Molecular Weight: 1113.08

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=P(O)(Cc1cc2c(O)c(c1)Sc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Sc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Sc1cc(CP(=O)(O)c3ccccc3)cc(c1O)S2)c1ccccc1

Standard InChI:  InChI=1S/C52H44O12P4S4/c53-49-41-21-33(29-65(57,58)37-13-5-1-6-14-37)22-42(49)70-44-24-35(31-67(61,62)39-17-9-3-10-18-39)26-46(51(44)55)72-48-28-36(32-68(63,64)40-19-11-4-12-20-40)27-47(52(48)56)71-45-25-34(23-43(69-41)50(45)54)30-66(59,60)38-15-7-2-8-16-38/h1-28,53-56H,29-32H2,(H,57,58)(H,59,60)(H,61,62)(H,63,64)

Standard InChI Key:  RHGDRBPQTMCKHX-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4540813

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Associated Targets(Human)

PTPN9 Tchem Tyrosine-protein phosphatase non-receptor type 9 (97 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN4 Tchem Protein-tyrosine phosphatase MEG1 (11 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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1113.08Molecular Weight (Monoisotopic): 1112.0666AlogP: #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. Buldenko VM, Trush VV, Kobzar OL, Drapailo AB, Kalchenko VI, Vovk AI..  (2019)  Calixarene-based phosphinic acids as inhibitors of protein tyrosine phosphatases.,  29  (6): [PMID:30704811] [10.1016/j.bmcl.2019.01.026]

Source