Tetraisopropyl 2-(2,6-di-tert-pentylpyridin-4-yl)ethan-1,1-bisphosphonate

ID: ALA5269782

Chembl Id: CHEMBL5269782

Max Phase: Preclinical

Molecular Formula: C29H55NO6P2

Molecular Weight: 575.71

Names and Identifiers

Canonical SMILES:  CCC(C)(C)c1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)CC)n1

Standard InChI:  InChI=1S/C29H55NO6P2/c1-15-28(11,12)25-17-24(18-26(30-25)29(13,14)16-2)19-27(37(31,33-20(3)4)34-21(5)6)38(32,35-22(7)8)36-23(9)10/h17-18,20-23,27H,15-16,19H2,1-14H3

Standard InChI Key:  WWPSJDWJBPIUFL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269782

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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: 575.71

Molecular Weight (Monoisotopic): 575.3505

AlogP: 9.41

#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: 5.36

CX LogP: 8.37

CX LogD: 8.37

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