Tetraisopropyl 2-(3-iodo-5-tert-butyl-4-hydroxyphenyl)ethan-1,1-bisphosphonate

ID: ALA4764757

PubChem CID: 162661123

Max Phase: Preclinical

Molecular Formula: C24H43IO6P2

Molecular Weight: 616.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)OP(=O)(OC(C)C)C(Cc1cc(I)cc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C

Standard InChI:  InChI=1S/C24H43IO6P2/c1-16(2)28-32(26,29-17(3)4)23(33(27,30-18(5)6)31-19(7)8)14-20-12-21(24(9,10)11)15-22(25)13-20/h12-13,15-19,23H,14H2,1-11H3

Standard InChI Key:  VOYSWMVWUMMPQZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4764757

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 616.45

Molecular Weight (Monoisotopic): 616.1580

AlogP: 8.54

#Rotatable Bonds: 12

Polar Surface Area: 71.06

Molecular Species: ┄

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.29

CX LogD: 7.29

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.17

Np Likeness Score: -0.36

References

1. Toyota Y,Yoshioka H,Sagimori I,Hashimoto Y,Ohgane K.  (2020)  Bisphosphonate esters interact with HMG-CoA reductase membrane domain to induce its degradation.,  28  (14): [PMID:32616181] [10.1016/j.bmc.2020.115576]

Source

Source(1):

• Scientific Literature