5-(Oxo-dihydroxyphosphonylmethyl)-25,27-dipropoxycalix[4]arene

ID: ALA5203780

Chembl Id: CHEMBL5203780

PubChem CID: 168293546

Max Phase: Preclinical

Molecular Formula: C35H37O8P

Molecular Weight: 616.65

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H37O8P/c1-3-14-42-33-24-10-6-12-26(33)18-28-20-30(35(38)44(39,40)41)21-29(32(28)37)19-27-13-7-11-25(34(27)43-15-4-2)17-23-9-5-8-22(16-24)31(23)36/h5-13,20-21,36-37H,3-4,14-19H2,1-2H3,(H2,39,40,41)

Standard InChI Key:  WYWWARUCRYUKFB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5203780

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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: 616.65

Molecular Weight (Monoisotopic): 616.2226

AlogP: 6.67

#Rotatable Bonds: 8

Polar Surface Area: 133.52

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.03

CX Basic pKa: ┄

CX LogP: 7.45

CX LogD: 3.74

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.14

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