2-((4-(pyridin-2-yldiazenyl)phenyl)ethynyl)pyridine

ID: ALA4101860

PubChem CID: 137661714

Max Phase: Preclinical

Molecular Formula: C18H12N4

Molecular Weight: 284.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C(#Cc1ccccn1)c1ccc(/N=N\c2ccccn2)cc1

Standard InChI:  InChI=1S/C18H12N4/c1-3-13-19-16(5-1)10-7-15-8-11-17(12-9-15)21-22-18-6-2-4-14-20-18/h1-6,8-9,11-14H/b22-21-

Standard InChI Key:  CWAVNLYIGIXETP-DQRAZIAOSA-N

Molfile:  

     RDKit          2D

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   29.2302   -0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9374   -1.3855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9363   -2.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2271   -2.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2256   -3.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9333   -3.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6439   -3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6419   -2.6053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1103   -1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1092   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8172   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5269   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5241   -1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8155   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4012   -2.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6879   -3.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9763   -3.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2754   -3.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5643   -3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5560   -4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2647   -4.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9730   -4.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 10 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 13  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4101860

   ---

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: 284.32

Molecular Weight (Monoisotopic): 284.1062

AlogP: 4.29

#Rotatable Bonds: 2

Polar Surface Area: 50.50

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.03

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.52

Np Likeness Score: -1.10

References

1. Gómez-Santacana X, Dalton JAR, Rovira X, Pin JP, Goudet C, Gorostiza P, Giraldo J, Llebaria A..  (2017)  Positional isomers of bispyridine benzene derivatives induce efficacy changes on mGlu5 negative allosteric modulation.,  127  [PMID:28109949] [10.1016/j.ejmech.2017.01.013]

Source

Source(1):

• Scientific Literature