N-(4'-Isonicotinimidoylamino-biphenyl-4-yl)-isonicotinamidine

ID: ALA2311587

PubChem CID: 71569230

Max Phase: Preclinical

Molecular Formula: C24H20N6

Molecular Weight: 392.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(Nc1ccc(-c2ccc(NC(=N)c3ccncc3)cc2)cc1)c1ccncc1

Standard InChI:  InChI=1S/C24H20N6/c25-23(19-9-13-27-14-10-19)29-21-5-1-17(2-6-21)18-3-7-22(8-4-18)30-24(26)20-11-15-28-16-12-20/h1-16H,(H2,25,29)(H2,26,30)

Standard InChI Key:  PBJNRDGELJSZLT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   13.0072  -24.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3706  -24.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7672  -25.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535  -24.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1567  -23.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1332  -25.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0359  -22.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4462  -22.2245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8914  -23.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801  -22.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650  -22.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057  -23.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1129  -24.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9293  -24.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3395  -23.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9273  -22.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1122  -22.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 22 25  1  0
 28  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2311587

   N'-[4-[4-[[amino(pyridin-4-yl)methylidene]amino]phenyl]phenyl]pyridine-4-carboximidamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 392.47

Molecular Weight (Monoisotopic): 392.1749

AlogP: 5.02

#Rotatable Bonds: 5

Polar Surface Area: 97.54

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.00

CX LogP: 3.39

CX LogD: 2.45

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: -0.51

References

1. Arya S, Kumar N, Roy P, Sondhi SM..  (2013)  Synthesis of amidine and bis amidine derivatives and their evaluation for anti-inflammatory and anticancer activity.,  59  [PMID:23202484] [10.1016/j.ejmech.2012.10.046]

Source

Source(1):

• Scientific Literature