(4-(5-(Piperidin-4-ylmethoxy)-3-(3-(tetrahydrofuran-3-yl)phenyl)pyrazin-2-yl)phenyl)methanamine

ID: ALA4875019

PubChem CID: 164627638

Max Phase: Preclinical

Molecular Formula: C27H32N4O2

Molecular Weight: 444.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2cccc(C3CCOC3)c2)cc1

Standard InChI:  InChI=1S/C27H32N4O2/c28-15-19-4-6-21(7-5-19)26-27(23-3-1-2-22(14-23)24-10-13-32-18-24)31-25(16-30-26)33-17-20-8-11-29-12-9-20/h1-7,14,16,20,24,29H,8-13,15,17-18,28H2

Standard InChI Key:  QZHYMVCFEXLZLB-UHFFFAOYSA-N

Molfile:  

 
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   30.5224  -28.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2305  -28.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   34.7710  -28.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0652  -29.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4793  -28.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4806  -29.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7735  -29.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6951  -25.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9880  -26.0241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6952  -28.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8102  -27.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4017  -27.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9487  -28.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
 16 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875019

   ---

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: 444.58

Molecular Weight (Monoisotopic): 444.2525

AlogP: 4.15

#Rotatable Bonds: 7

Polar Surface Area: 82.29

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.38

CX LogP: 3.33

CX LogD: -1.23

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -0.49

References

1. Nie S, Yao Y, Wu F, Wu X, Zhao J, Hua Y, Wu J, Huo T, Lin YL, Kneubehl AR, Vogt MB, Ferreon J, Rico-Hesse R, Song Y..  (2021)  Synthesis, Structure-Activity Relationships, and Antiviral Activity of Allosteric Inhibitors of Flavivirus NS2B-NS3 Protease.,  64  (5.0): [PMID:33596380] [10.1021/acs.jmedchem.0c02070]

Source

Source(1):

• Scientific Literature