diethyl 3-((2-((1-((2-(3-(trifluoromethoxy)phenyl)-1H-benzo[d]imidazol-6-yl)methyl)piperidin-4-yl)methyl)phenoxy)methyl)benzylphosphonate

ID: ALA4789633

PubChem CID: 162669570

Max Phase: Preclinical

Molecular Formula: C39H43F3N3O5P

Molecular Weight: 721.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOP(=O)(Cc1cccc(COc2ccccc2CC2CCN(Cc3ccc4nc(-c5cccc(OC(F)(F)F)c5)[nH]c4c3)CC2)c1)OCC

Standard InChI:  InChI=1S/C39H43F3N3O5P/c1-3-48-51(46,49-4-2)27-31-10-7-9-30(21-31)26-47-37-14-6-5-11-32(37)22-28-17-19-45(20-18-28)25-29-15-16-35-36(23-29)44-38(43-35)33-12-8-13-34(24-33)50-39(40,41)42/h5-16,21,23-24,28H,3-4,17-20,22,25-27H2,1-2H3,(H,43,44)

Standard InChI Key:  GYIZGLLLPOLPQD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4789633

   ---

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: 721.76

Molecular Weight (Monoisotopic): 721.2892

AlogP: 9.93

#Rotatable Bonds: 15

Polar Surface Area: 85.91

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.35

CX Basic pKa: 9.02

CX LogP: 9.44

CX LogD: 7.81

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.11

Np Likeness Score: -0.96

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