Tetraisopropyl 2-(2,6-dicyclohexylpyridin-4-yl)ethan-1,1-bisphosphonate

ID: ALA5277572

Max Phase: Preclinical

Molecular Formula: C31H55NO6P2

Molecular Weight: 599.73

Names and Identifiers

Canonical SMILES:  CC(C)OP(=O)(OC(C)C)C(Cc1cc(C2CCCCC2)nc(C2CCCCC2)c1)P(=O)(OC(C)C)OC(C)C

Standard InChI:  InChI=1S/C31H55NO6P2/c1-22(2)35-39(33,36-23(3)4)31(40(34,37-24(5)6)38-25(7)8)21-26-19-29(27-15-11-9-12-16-27)32-30(20-26)28-17-13-10-14-18-28/h19-20,22-25,27-28,31H,9-18,21H2,1-8H3

Standard InChI Key:  LYBAIYWMEMWKNF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5277572

   ---

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: 599.73

Molecular Weight (Monoisotopic): 599.3505

AlogP: 10.13

#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: 5.62

CX LogP: 7.93

CX LogD: 7.92

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -0.18

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