3,3'-(1,3-phenylenebis(oxy))bis(1-(piperidin-1-yl)propan-2-ol)

ID: ALA5278408

Max Phase: Preclinical

Molecular Formula: C22H36N2O4

Molecular Weight: 392.54

Names and Identifiers

Canonical SMILES:  OC(COc1cccc(OCC(O)CN2CCCCC2)c1)CN1CCCCC1

Standard InChI:  InChI=1S/C22H36N2O4/c25-19(15-23-10-3-1-4-11-23)17-27-21-8-7-9-22(14-21)28-18-20(26)16-24-12-5-2-6-13-24/h7-9,14,19-20,25-26H,1-6,10-13,15-18H2

Standard InChI Key:  FHFSLXLDKXBOQN-UHFFFAOYSA-N

Molfile:  

 
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    0.0013    1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2683   -0.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6914   -1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2682   -0.2068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5278408

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 392.54

Molecular Weight (Monoisotopic): 392.2675

AlogP: 2.14

#Rotatable Bonds: 10

Polar Surface Area: 65.40

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.78

CX Basic pKa: 9.09

CX LogP: 2.14

CX LogD: -0.68

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -0.68

References

1. Xiu S, Dick A, Ju H, Mirzaie S, Abdi F, Cocklin S, Zhan P, Liu X..  (2020)  Inhibitors of SARS-CoV-2 Entry: Current and Future Opportunities.,  63  (21.0): [PMID:32539378] [10.1021/acs.jmedchem.0c00502]

Source

Source(1):

• Scientific Literature