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

ID: ALA5199600

Chembl Id: CHEMBL5199600

PubChem CID: 121199133

Max Phase: Preclinical

Molecular Formula: C36H38O12P2

Molecular Weight: 724.64

Names and Identifiers

Canonical SMILES:  CCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2

Standard InChI:  InChI=1S/C36H38O12P2/c1-3-11-47-33-21-7-5-8-22(33)14-26-18-30(36(40)50(44,45)46)20-28(32(26)38)16-24-10-6-9-23(34(24)48-12-4-2)15-27-19-29(35(39)49(41,42)43)17-25(13-21)31(27)37/h5-10,17-20,37-38H,3-4,11-16H2,1-2H3,(H2,41,42,43)(H2,44,45,46)

Standard InChI Key:  GBJJMLCSNHLVQI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5199600

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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: 724.64

Molecular Weight (Monoisotopic): 724.1838

AlogP: 5.99

#Rotatable Bonds: 10

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: 5.86

CX LogD: -1.79

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.09

Np Likeness Score: 0.13

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