Tetraisopropyl 2-(2-tert-butylquinolin-4-yl)ethan-1,1-bisphosphonate

ID: ALA5266489

Chembl Id: CHEMBL5266489

Max Phase: Preclinical

Molecular Formula: C27H45NO6P2

Molecular Weight: 541.61

Names and Identifiers

Canonical SMILES:  CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc2ccccc12)P(=O)(OC(C)C)OC(C)C

Standard InChI:  InChI=1S/C27H45NO6P2/c1-18(2)31-35(29,32-19(3)4)26(36(30,33-20(5)6)34-21(7)8)17-22-16-25(27(9,10)11)28-24-15-13-12-14-23(22)24/h12-16,18-21,26H,17H2,1-11H3

Standard InChI Key:  BKDKIYUOZIPQIZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266489

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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: 541.61

Molecular Weight (Monoisotopic): 541.2722

AlogP: 8.49

#Rotatable Bonds: 12

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: 4.57

CX LogP: 6.94

CX LogD: 6.94

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -0.43

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