5,17-Di(oxo-dihydroxyphosphonylmethyl)-25,27-dioctyloxycalix[4]arene

ID: ALA5169380

Chembl Id: CHEMBL5169380

PubChem CID: 168269666

Max Phase: Preclinical

Molecular Formula: C46H58O12P2

Molecular Weight: 864.91

Names and Identifiers

Canonical SMILES:  CCCCCCCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCCCCCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2

Standard InChI:  InChI=1S/C46H58O12P2/c1-3-5-7-9-11-13-21-57-43-31-17-15-18-32(43)24-36-28-40(46(50)60(54,55)56)30-38(42(36)48)26-34-20-16-19-33(44(34)58-22-14-12-10-8-6-4-2)25-37-29-39(45(49)59(51,52)53)27-35(23-31)41(37)47/h15-20,27-30,47-48H,3-14,21-26H2,1-2H3,(H2,51,52,53)(H2,54,55,56)

Standard InChI Key:  GJHAXLHKYOVJBX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5169380

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 864.91

Molecular Weight (Monoisotopic): 864.3404

AlogP: 9.89

#Rotatable Bonds: 20

Polar Surface Area: 208.12

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 0.73

CX Basic pKa: ┄

CX LogP: 10.06

CX LogD: 2.42

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.03

Np Likeness Score: 0.17

References

1. Kobzar O, Shulha Y, Buldenko V, Cherenok S, Silenko O, Kalchenko V, Vovk A..  (2022)  Inhibition of glutathione S-transferases by photoactive calix[4]arene α-ketophosphonic acids.,  77  [PMID:36216030] [10.1016/j.bmcl.2022.129019]

Source

Source(1):

• Scientific Literature