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

ID: ALA4761883

Chembl Id: CHEMBL4761883

PubChem CID: 134359848

Max Phase: Preclinical

Molecular Formula: C38H44N3O4P

Molecular Weight: 637.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOP(=O)(Cc1cccc(COc2ccccc2CC2CCN(Cc3ccc4nc(-c5ccccc5)[nH]c4c3)CC2)c1)OCC

Standard InChI:  InChI=1S/C38H44N3O4P/c1-3-44-46(42,45-4-2)28-32-12-10-11-31(23-32)27-43-37-16-9-8-15-34(37)24-29-19-21-41(22-20-29)26-30-17-18-35-36(25-30)40-38(39-35)33-13-6-5-7-14-33/h5-18,23,25,29H,3-4,19-22,24,26-28H2,1-2H3,(H,39,40)

Standard InChI Key:  DLCZSDCXMGDCEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4761883

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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: 637.76

Molecular Weight (Monoisotopic): 637.3069

AlogP: 9.03

#Rotatable Bonds: 14

Polar Surface Area: 76.68

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.42

CX Basic pKa: 9.02

CX LogP: 7.86

CX LogD: 6.23

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: -0.86

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