Diethyl({4-[2-({1-[(2-phenyl-1H-1,3-benzodiazol-6-yl)methyl]piperidin-4-yl}oxy)phenoxymethyl]-phenyl}methyl)phosphonate

ID: ALA4781632

PubChem CID: 134346167

Max Phase: Preclinical

Molecular Formula: C37H42N3O5P

Molecular Weight: 639.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOP(=O)(Cc1ccc(COc2ccccc2OC2CCN(Cc3ccc4nc(-c5ccccc5)[nH]c4c3)CC2)cc1)OCC

Standard InChI:  InChI=1S/C37H42N3O5P/c1-3-43-46(41,44-4-2)27-29-16-14-28(15-17-29)26-42-35-12-8-9-13-36(35)45-32-20-22-40(23-21-32)25-30-18-19-33-34(24-30)39-37(38-33)31-10-6-5-7-11-31/h5-19,24,32H,3-4,20-23,25-27H2,1-2H3,(H,38,39)

Standard InChI Key:  FNIICFJSJNMEBO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4781632

   ---

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: 639.73

Molecular Weight (Monoisotopic): 639.2862

AlogP: 8.62

#Rotatable Bonds: 14

Polar Surface Area: 85.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.42

CX Basic pKa: 8.31

CX LogP: 6.81

CX LogD: 5.85

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: -0.75

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