diethyl 4-((2-(1-((2-(4-(trifluoromethoxy)phenyl)-1H-benzo[d]imidazol-6-yl)methyl)piperidin-4-yloxy)phenoxy)methyl)benzylphosphonate

ID: ALA4752401

PubChem CID: 134346163

Max Phase: Preclinical

Molecular Formula: C38H41F3N3O6P

Molecular Weight: 723.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOP(=O)(Cc1ccc(COc2ccccc2OC2CCN(Cc3ccc4nc(-c5ccc(OC(F)(F)F)cc5)[nH]c4c3)CC2)cc1)OCC

Standard InChI:  InChI=1S/C38H41F3N3O6P/c1-3-47-51(45,48-4-2)26-28-11-9-27(10-12-28)25-46-35-7-5-6-8-36(35)49-31-19-21-44(22-20-31)24-29-13-18-33-34(23-29)43-37(42-33)30-14-16-32(17-15-30)50-38(39,40)41/h5-18,23,31H,3-4,19-22,24-26H2,1-2H3,(H,42,43)

Standard InChI Key:  WJZURZWQRYVBGO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4752401

   ---

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: 723.73

Molecular Weight (Monoisotopic): 723.2685

AlogP: 9.52

#Rotatable Bonds: 15

Polar Surface Area: 95.14

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.45

CX Basic pKa: 8.31

CX LogP: 8.39

CX LogD: 7.42

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.11

Np Likeness Score: -0.85

References

1. Bessières M,Plebanek E,Chatterjee P,Shrivastava-Ranjan P,Flint M,Spiropoulou CF,Warszycki D,Bojarski AJ,Roy V,Agrofoglio LA.  (2021)  Design, synthesis and biological evaluation of 2-substituted-6-[(4-substituted-1-piperidyl)methyl]-1H-benzimidazoles as inhibitors of ebola virus infection.,  214  [PMID:33548632] [10.1016/j.ejmech.2021.113211]

Source

Source(1):

• Scientific Literature