N'-((5-(pyridin-2-ylthio)furan-2-yl)methylene)isonicotinohydrazide

ID: ALA4476815

PubChem CID: 9563318

Max Phase: Preclinical

Molecular Formula: C16H12N4O2S

Molecular Weight: 324.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1ccncc1

Standard InChI:  InChI=1S/C16H12N4O2S/c21-16(12-6-9-17-10-7-12)20-19-11-13-4-5-15(22-13)23-14-3-1-2-8-18-14/h1-11H,(H,20,21)/b19-11+

Standard InChI Key:  GFQRDSVVIODWDJ-YBFXNURJSA-N

Molfile:  

 
     RDKit          2D

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   14.2721  -19.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0893  -19.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3437  -18.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6807  -17.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0220  -18.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6795  -17.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9712  -16.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9699  -15.8683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7910  -19.8295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1224  -20.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6394  -21.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9702  -21.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7836  -22.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2652  -21.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9317  -20.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6770  -15.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6758  -14.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3853  -15.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3830  -14.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3821  -13.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6732  -13.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9638  -13.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9682  -14.2385    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  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 16  1  0
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 16 18  2  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476815

   N-[(E)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]pyridine-4-carboxamide

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: 324.37

Molecular Weight (Monoisotopic): 324.0681

AlogP: 2.98

#Rotatable Bonds: 5

Polar Surface Area: 80.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.86

CX Basic pKa: 3.10

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -1.98

References

1.  (2012)  Inhibitors of eya2, 

Source

Source(1):

• Patent Bioactivity Data