Tetraisopropyl 2-(2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)pyridin-4-yl)ethane-1,1-bisphosphonate

ID: ALA5269334

Chembl Id: CHEMBL5269334

Max Phase: Preclinical

Molecular Formula: C27H51NO7P2

Molecular Weight: 563.65

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H51NO7P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)16-22-14-23(26(9,10)11)28-24(15-22)27(12,13)17-29/h14-15,18-21,25,29H,16-17H2,1-13H3

Standard InChI Key:  HCIGGQHRGYIFPE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269334

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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: 563.65

Molecular Weight (Monoisotopic): 563.3141

AlogP: 7.60

#Rotatable Bonds: 14

Polar Surface Area: 104.18

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.06

CX LogP: 6.27

CX LogD: 6.27

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -0.17

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