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

ID: ALA5284059

Chembl Id: CHEMBL5284059

Max Phase: Preclinical

Molecular Formula: C27H49F2NO6P2

Molecular Weight: 583.63

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H49F2NO6P2/c1-18(2)33-37(31,34-19(3)4)25(38(32,35-20(5)6)36-21(7)8)15-22-13-23(26(9,10)16-28)30-24(14-22)27(11,12)17-29/h13-14,18-21,25H,15-17H2,1-12H3

Standard InChI Key:  YCTHNXHBDLYPKY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284059

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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: 583.63

Molecular Weight (Monoisotopic): 583.3003

AlogP: 8.53

#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: 4.54

CX LogP: 6.76

CX LogD: 6.76

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: -0.17

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