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

ID: ALA5275821

Max Phase: Preclinical

Molecular Formula: C26H49NO6P2

Molecular Weight: 533.63

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H49NO6P2/c1-17(2)23-14-22(15-24(27-23)26(11,12)13)16-25(34(28,30-18(3)4)31-19(5)6)35(29,32-20(7)8)33-21(9)10/h14-15,17-21,25H,16H2,1-13H3

Standard InChI Key:  FGIBTBHZTYGIIV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5275821

   ---

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: 533.63

Molecular Weight (Monoisotopic): 533.3035

AlogP: 8.46

#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: 5.61

CX LogP: 6.94

CX LogD: 6.93

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -0.31

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