Tetraisopropyl 2-(2-tert-butyl-6-(1-fluoro-2-methylpropan-2-yl)pyridin-4-yl)ethan-1,1-bisphosphonate

ID: ALA5267256

Chembl Id: CHEMBL5267256

Max Phase: Preclinical

Molecular Formula: C27H50FNO6P2

Molecular Weight: 565.64

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H50FNO6P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)16-22-14-23(26(9,10)11)29-24(15-22)27(12,13)17-28/h14-15,18-21,25H,16-17H2,1-13H3

Standard InChI Key:  XWOAPZNBPKSOIL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267256

   ---

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: 565.64

Molecular Weight (Monoisotopic): 565.3097

AlogP: 8.58

#Rotatable Bonds: 14

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: 4.99

CX LogP: 7.15

CX LogD: 7.14

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.21

Np Likeness Score: -0.29

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