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

ID: ALA5178537

Chembl Id: CHEMBL5178537

PubChem CID: 168276661

Max Phase: Preclinical

Molecular Formula: C54H74O12P2

Molecular Weight: 977.12

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCCCCCCCCCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2

Standard InChI:  InChI=1S/C54H74O12P2/c1-3-5-7-9-11-13-15-17-19-21-29-65-51-39-25-23-26-40(51)32-44-36-48(54(58)68(62,63)64)38-46(50(44)56)34-42-28-24-27-41(52(42)66-30-22-20-18-16-14-12-10-8-6-4-2)33-45-37-47(53(57)67(59,60)61)35-43(31-39)49(45)55/h23-28,35-38,55-56H,3-22,29-34H2,1-2H3,(H2,59,60,61)(H2,62,63,64)

Standard InChI Key:  DPBFTIOYMAEXQE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5178537

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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: 977.12

Molecular Weight (Monoisotopic): 976.4656

AlogP: 13.01

#Rotatable Bonds: 28

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: 13.42

CX LogD: 5.78

Aromatic Rings: 4

Heavy Atoms: 68

QED Weighted: 0.02

Np Likeness Score: 0.15

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