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

ID: ALA5276525

Max Phase: Preclinical

Molecular Formula: C31H59NO6P2

Molecular Weight: 603.76

Names and Identifiers

Canonical SMILES:  CC(C)COP(=O)(OCC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OCC(C)C)OCC(C)C

Standard InChI:  InChI=1S/C31H59NO6P2/c1-22(2)18-35-39(33,36-19-23(3)4)29(40(34,37-20-24(5)6)38-21-25(7)8)17-26-15-27(30(9,10)11)32-28(16-26)31(12,13)14/h15-16,22-25,29H,17-21H2,1-14H3

Standard InChI Key:  ZKOFLWXFYOPZDH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5276525

   ---

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: 9.62

#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: 9.38

CX LogD: 9.38

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -0.14

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