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

ID: ALA5289887

Max Phase: Preclinical

Molecular Formula: C31H59NO6P2

Molecular Weight: 603.76

Names and Identifiers

Canonical SMILES:  CCCCOP(=O)(OCCCC)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OCCCC)OCCCC

Standard InChI:  InChI=1S/C31H59NO6P2/c1-11-15-19-35-39(33,36-20-16-12-2)29(40(34,37-21-17-13-3)38-22-18-14-4)25-26-23-27(30(5,6)7)32-28(24-26)31(8,9)10/h23-24,29H,11-22,25H2,1-10H3

Standard InChI Key:  RWGZCBBEHPOZPX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5289887

   ---

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: 603.76

Molecular Weight (Monoisotopic): 603.3818

AlogP: 10.20

#Rotatable Bonds: 20

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: 9.54

CX LogD: 9.54

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.11

Np Likeness Score: -0.10

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