Tetraisopropyl 2-(2,6-bis(1-fluoro-2-fluoromethylbutan-2-yl)pyridin-4-yl)ethan-1,1-bisphosphonate

ID: ALA5266062

Chembl Id: CHEMBL5266062

Max Phase: Preclinical

Molecular Formula: C29H51F4NO6P2

Molecular Weight: 647.67

Names and Identifiers

Canonical SMILES:  CCC(CF)(CF)c1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(CC)(CF)CF)n1

Standard InChI:  InChI=1S/C29H51F4NO6P2/c1-11-28(16-30,17-31)25-13-24(14-26(34-25)29(12-2,18-32)19-33)15-27(41(35,37-20(3)4)38-21(5)6)42(36,39-22(7)8)40-23(9)10/h13-14,20-23,27H,11-12,15-19H2,1-10H3

Standard InChI Key:  HYWUAUIHESKEDJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266062

   ---

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: 647.67

Molecular Weight (Monoisotopic): 647.3128

AlogP: 9.21

#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: 3.57

CX LogP: 6.83

CX LogD: 6.83

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.10

Np Likeness Score: -0.13

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