Tetraisopropyl 2-(2-(1-benzyloxy-2-methylpropan-2-yl)-6-tert-butyl)pyridin-4-yl)ethan-1,1-bisphosphonate

ID: ALA5282672

Chembl Id: CHEMBL5282672

Max Phase: Preclinical

Molecular Formula: C34H57NO7P2

Molecular Weight: 653.78

Names and Identifiers

Canonical SMILES:  CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)COCc2ccccc2)c1)P(=O)(OC(C)C)OC(C)C

Standard InChI:  InChI=1S/C34H57NO7P2/c1-24(2)39-43(36,40-25(3)4)32(44(37,41-26(5)6)42-27(7)8)21-29-19-30(33(9,10)11)35-31(20-29)34(12,13)23-38-22-28-17-15-14-16-18-28/h14-20,24-27,32H,21-23H2,1-13H3

Standard InChI Key:  AUKHIPFGNWIPOL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282672

   ---

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: 653.78

Molecular Weight (Monoisotopic): 653.3610

AlogP: 9.83

#Rotatable Bonds: 17

Polar Surface Area: 93.18

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.06

CX LogP: 8.57

CX LogD: 8.57

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: -0.36

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