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

ID: ALA4530344

Chembl Id: CHEMBL4530344

PubChem CID: 155545756

Max Phase: Preclinical

Molecular Formula: C56H52O12P4

Molecular Weight: 1040.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=P(O)(Cc1cc2c(O)c(c1)Cc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Cc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Cc1cc(CP(=O)(O)c3ccccc3)cc(c1O)C2)c1ccccc1

Standard InChI:  InChI=1S/C56H52O12P4/c57-53-41-21-37(33-69(61,62)49-13-5-1-6-14-49)22-42(53)30-44-24-39(35-71(65,66)51-17-9-3-10-18-51)26-46(55(44)59)32-48-28-40(36-72(67,68)52-19-11-4-12-20-52)27-47(56(48)60)31-45-25-38(23-43(29-41)54(45)58)34-70(63,64)50-15-7-2-8-16-50/h1-28,57-60H,29-36H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)

Standard InChI Key:  FKZLCLJKGFLTTR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4530344

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1040.92

Molecular Weight (Monoisotopic): 1040.2409

AlogP: ┄

#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

Source(1):

• Scientific Literature