Tetraisopropyl 2-(2-tert-butyl-6-cyclohexylpyridin-4-yl)ethan-1,1-bisphosphonate

ID: ALA5266129

Chembl Id: CHEMBL5266129

Max Phase: Preclinical

Molecular Formula: C29H53NO6P2

Molecular Weight: 573.69

Names and Identifiers

Canonical SMILES:  CC(C)OP(=O)(OC(C)C)C(Cc1cc(C2CCCCC2)nc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C

Standard InChI:  InChI=1S/C29H53NO6P2/c1-20(2)33-37(31,34-21(3)4)28(38(32,35-22(5)6)36-23(7)8)19-24-17-26(25-15-13-12-14-16-25)30-27(18-24)29(9,10)11/h17-18,20-23,25,28H,12-16,19H2,1-11H3

Standard InChI Key:  BOAUYYANDYPVOX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266129

   ---

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: 573.69

Molecular Weight (Monoisotopic): 573.3348

AlogP: 9.38

#Rotatable Bonds: 13

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: 5.53

CX LogP: 7.73

CX LogD: 7.72

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -0.33

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