Tetraisopropyl 2-(2-(adamantan-1-yl)-6-tert-butylpyridin-4-yl)ethan-1,1-bisphosphonate

ID: ALA5290996

Chembl Id: CHEMBL5290996

Max Phase: Preclinical

Molecular Formula: C33H57NO6P2

Molecular Weight: 625.77

Names and Identifiers

Canonical SMILES:  CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C23CC4CC(CC(C4)C2)C3)c1)P(=O)(OC(C)C)OC(C)C

Standard InChI:  InChI=1S/C33H57NO6P2/c1-21(2)37-41(35,38-22(3)4)31(42(36,39-23(5)6)40-24(7)8)17-25-15-29(32(9,10)11)34-30(16-25)33-18-26-12-27(19-33)14-28(13-26)20-33/h15-16,21-24,26-28,31H,12-14,17-20H2,1-11H3

Standard InChI Key:  HSNAPQSIVZETPK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290996

   ---

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: 625.77

Molecular Weight (Monoisotopic): 625.3661

AlogP: 9.80

#Rotatable Bonds: 13

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: 5.30

CX LogP: 8.30

CX LogD: 8.30

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.20

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