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

ID: ALA5288099

Chembl Id: CHEMBL5288099

Max Phase: Preclinical

Molecular Formula: C28H51F2NO6P2

Molecular Weight: 597.66

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(C)(C)C)n1

Standard InChI:  InChI=1S/C28H51F2NO6P2/c1-13-28(17-29,18-30)25-15-23(14-24(31-25)27(10,11)12)16-26(38(32,34-19(2)3)35-20(4)5)39(33,36-21(6)7)37-22(8)9/h14-15,19-22,26H,13,16-18H2,1-12H3

Standard InChI Key:  RQEDPNZNWMNFLM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288099

   ---

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: 597.66

Molecular Weight (Monoisotopic): 597.3160

AlogP: 8.92

#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: 4.50

CX LogP: 7.18

CX LogD: 7.18

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.18

Np Likeness Score: -0.24

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