Tetraisopropyl 2-(2-tert-butyl-6-(1-methoxymethoxy-2-methyl-propan-2-yl)pyridin-4-yl)ethan-1,1-bisphosphonate

ID: ALA5283544

Chembl Id: CHEMBL5283544

Max Phase: Preclinical

Molecular Formula: C29H55NO8P2

Molecular Weight: 607.71

Names and Identifiers

Canonical SMILES:  COCOCC(C)(C)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/C29H55NO8P2/c1-20(2)35-39(31,36-21(3)4)27(40(32,37-22(5)6)38-23(7)8)17-24-15-25(28(9,10)11)30-26(16-24)29(12,13)18-34-19-33-14/h15-16,20-23,27H,17-19H2,1-14H3

Standard InChI Key:  FEOUQSALPRQBFR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283544

   ---

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: 607.71

Molecular Weight (Monoisotopic): 607.3403

AlogP: 8.23

#Rotatable Bonds: 17

Polar Surface Area: 102.41

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.05

CX LogP: 6.97

CX LogD: 6.97

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.10

Np Likeness Score: -0.19

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