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

ID: ALA5276325

Max Phase: Preclinical

Molecular Formula: C28H53NO6P2

Molecular Weight: 561.68

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)C)n1

Standard InChI:  InChI=1S/C28H53NO6P2/c1-15-28(13,14)25-17-23(16-24(29-25)27(10,11)12)18-26(36(30,32-19(2)3)33-20(4)5)37(31,34-21(6)7)35-22(8)9/h16-17,19-22,26H,15,18H2,1-14H3

Standard InChI Key:  QQQXEAXOSRMVMF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5276325

   ---

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: 561.68

Molecular Weight (Monoisotopic): 561.3348

AlogP: 9.02

#Rotatable Bonds: 14

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: 5.40

CX LogP: 7.95

CX LogD: 7.94

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.21

Np Likeness Score: -0.29

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