(4-(3-(4-(Furan-3-yl)phenyl)-6-(2-(piperazin-1-yl)ethoxy)pyrazin-2-yl)phenyl)methanamine

ID: ALA4878840

PubChem CID: 164626250

Max Phase: Preclinical

Molecular Formula: C27H29N5O2

Molecular Weight: 455.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCc1ccc(-c2nc(OCCN3CCNCC3)cnc2-c2ccc(-c3ccoc3)cc2)cc1

Standard InChI:  InChI=1S/C27H29N5O2/c28-17-20-1-3-23(4-2-20)27-26(22-7-5-21(6-8-22)24-9-15-33-19-24)30-18-25(31-27)34-16-14-32-12-10-29-11-13-32/h1-9,15,18-19,29H,10-14,16-17,28H2

Standard InChI Key:  HEVIKSSYJLTYMI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   41.1500  -28.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8581  -28.6291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.5677  -28.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   46.1069  -28.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   46.8140  -28.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3276  -29.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.0282  -25.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5760  -26.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878840

   ---

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: 455.56

Molecular Weight (Monoisotopic): 455.2321

AlogP: 3.81

#Rotatable Bonds: 8

Polar Surface Area: 89.44

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.51

CX LogP: 3.44

CX LogD: -0.16

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -0.58

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