Tetraisopropyl 2-(2-tert-butyl-6-(heptan-3-yl)pyridin-4-yl)ethan-1,1-bisphosphonate

ID: ALA5275570

Max Phase: Preclinical

Molecular Formula: C30H57NO6P2

Molecular Weight: 589.74

Names and Identifiers

Canonical SMILES:  CCCCC(CC)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/C30H57NO6P2/c1-14-16-17-26(15-2)27-18-25(19-28(31-27)30(11,12)13)20-29(38(32,34-21(3)4)35-22(5)6)39(33,36-23(7)8)37-24(9)10/h18-19,21-24,26,29H,14-17,20H2,1-13H3

Standard InChI Key:  KTYYMUJLVLBTCG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5275570

   ---

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: 589.74

Molecular Weight (Monoisotopic): 589.3661

AlogP: 10.02

#Rotatable Bonds: 17

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: 5.53

CX LogP: 8.62

CX LogD: 8.61

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.17

Np Likeness Score: -0.09

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