ID: ALA4569405

Max Phase: Preclinical

Molecular Formula: C52H44O20P4S4

Molecular Weight: 1241.07

Molecule Type: Unknown

Representations

Canonical SMILES:  O=P(O)(Cc1cc2c(O)c(c1)S(=O)(=O)c1cc(CP(=O)(O)c3ccccc3)cc(c1O)S(=O)(=O)c1cc(CP(=O)(O)c3ccccc3)cc(c1O)S(=O)(=O)c1cc(CP(=O)(O)c3ccccc3)cc(c1O)S2(=O)=O)c1ccccc1

Standard InChI:  InChI=1S/C52H44O20P4S4/c53-49-41-21-33(29-73(57,58)37-13-5-1-6-14-37)22-42(49)78(67,68)44-24-35(31-75(61,62)39-17-9-3-10-18-39)26-46(51(44)55)80(71,72)48-28-36(32-76(63,64)40-19-11-4-12-20-40)27-47(52(48)56)79(69,70)45-25-34(23-43(50(45)54)77(41,65)66)30-74(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:  JNCPSODLWJEFQC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 1241.07

Molecular Weight (Monoisotopic): 1240.0259

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