Tetraethyl 2-(2,6-di-tert-butylpyridin-4-yl)ethan-1,1-bisphosphonate

ID: ALA5271654

Chembl Id: CHEMBL5271654

Max Phase: Preclinical

Molecular Formula: C23H43NO6P2

Molecular Weight: 491.55

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OCC)OCC

Standard InChI:  InChI=1S/C23H43NO6P2/c1-11-27-31(25,28-12-2)21(32(26,29-13-3)30-14-4)17-18-15-19(22(5,6)7)24-20(16-18)23(8,9)10/h15-16,21H,11-14,17H2,1-10H3

Standard InChI Key:  AQZPSZIQWYIWSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271654

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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: 491.55

Molecular Weight (Monoisotopic): 491.2566

AlogP: 7.08

#Rotatable Bonds: 12

Polar Surface Area: 83.95

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.43

CX LogP: 5.89

CX LogD: 5.88

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.20

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