1,4-Bis(1-(pyridin-2-yl)-4,5-dihydro-1H-imidazol-2-yl)benzene

ID: ALA4475606

PubChem CID: 155537860

Max Phase: Preclinical

Molecular Formula: C22H20N6

Molecular Weight: 368.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(N2CCN=C2c2ccc(C3=NCCN3c3ccccn3)cc2)nc1

Standard InChI:  InChI=1S/C22H20N6/c1-3-11-23-19(5-1)27-15-13-25-21(27)17-7-9-18(10-8-17)22-26-14-16-28(22)20-6-2-4-12-24-20/h1-12H,13-16H2

Standard InChI Key:  SGYSXKBMLKPJEL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.4450  -14.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686  -14.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755  -13.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682  -12.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414  -12.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382  -13.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182  -13.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317  -12.6973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512  -12.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536  -13.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357  -14.0277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4963  -13.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9807  -14.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7621  -13.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7623  -12.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810  -12.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828  -11.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871  -11.7482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374  -10.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844  -10.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779  -10.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313  -11.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249  -14.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201  -14.9681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673  -15.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183  -16.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254  -16.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745  -15.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  5  6  2  0
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  6  7  1  0
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  3 12  1  0
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  8 17  1  0
 23 24  2  0
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 26 27  1  0
 27 28  2  0
 28 23  1  0
 13 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475606

   ---

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: 368.44

Molecular Weight (Monoisotopic): 368.1749

AlogP: 3.01

#Rotatable Bonds: 4

Polar Surface Area: 56.98

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.66

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -0.81

References

1. Dar'in D, Zarubaev V, Galochkina A, Gureev M, Krasavin M..  (2019)  Non-chelating p-phenylidene-linked bis-imidazoline analogs of known influenza virus endonuclease inhibitors: Synthesis and anti-influenza activity.,  161  [PMID:30390440] [10.1016/j.ejmech.2018.10.063]

Source

Source(1):

• Scientific Literature