Tetrapropyl 2-(2,6-di-tert-butylpyridin-4-yl)ethan-1,1-bisphosphonate

ID: ALA5282835

Chembl Id: CHEMBL5282835

Max Phase: Preclinical

Molecular Formula: C27H51NO6P2

Molecular Weight: 547.65

Names and Identifiers

Canonical SMILES:  CCCOP(=O)(OCCC)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OCCC)OCCC

Standard InChI:  InChI=1S/C27H51NO6P2/c1-11-15-31-35(29,32-16-12-2)25(36(30,33-17-13-3)34-18-14-4)21-22-19-23(26(5,6)7)28-24(20-22)27(8,9)10/h19-20,25H,11-18,21H2,1-10H3

Standard InChI Key:  MUKIUDAJIJSGKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282835

   ---

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: 547.65

Molecular Weight (Monoisotopic): 547.3192

AlogP: 8.64

#Rotatable Bonds: 16

Polar Surface Area: 83.95

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.43

CX LogP: 7.86

CX LogD: 7.86

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.19

Np Likeness Score: -0.17

References

1. Kawamura K, Yoshioka H, Sato C, Yajima T, Furuyama Y, Kuramochi K, Ohgane K..  (2023)  Fine-tuning of nitrogen-containing bisphosphonate esters that potently induce degradation of HMG-CoA reductase.,  78  [PMID:36580745] [10.1016/j.bmc.2022.117145]

Source

Source(1):

• Scientific Literature