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

ID: ALA5174343

Chembl Id: CHEMBL5174343

PubChem CID: 168273550

Max Phase: Preclinical

Molecular Formula: C38H42O12P2

Molecular Weight: 752.69

Names and Identifiers

Canonical SMILES:  CCCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2

Standard InChI:  InChI=1S/C38H42O12P2/c1-3-5-13-49-35-23-9-7-10-24(35)16-28-20-32(38(42)52(46,47)48)22-30(34(28)40)18-26-12-8-11-25(36(26)50-14-6-4-2)17-29-21-31(37(41)51(43,44)45)19-27(15-23)33(29)39/h7-12,19-22,39-40H,3-6,13-18H2,1-2H3,(H2,43,44,45)(H2,46,47,48)

Standard InChI Key:  JDNMAGZNSICFGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174343

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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: 752.69

Molecular Weight (Monoisotopic): 752.2152

AlogP: 6.77

#Rotatable Bonds: 12

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: 6.70

CX LogD: -0.95

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.06

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