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

ID: ALA4446652

PubChem CID: 51660057

Max Phase: Preclinical

Molecular Formula: C17H12N4O4S

Molecular Weight: 368.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C17H12N4O4S/c22-17(13-5-1-2-6-14(13)21(23)24)20-19-11-12-8-9-16(25-12)26-15-7-3-4-10-18-15/h1-11H,(H,20,22)/b19-11+

Standard InChI Key:  SGLOCNQLYFWWTN-YBFXNURJSA-N

Molfile:  

 
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   14.8376  -18.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0919  -17.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290  -17.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7702  -17.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4277  -16.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7194  -16.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7182  -15.2740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392  -19.2352    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8706  -19.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3876  -20.6426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7184  -21.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5318  -21.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0134  -20.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6800  -20.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4252  -14.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4240  -14.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1336  -15.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1312  -13.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1303  -12.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4214  -12.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7120  -12.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7164  -13.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8389  -14.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8389  -14.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5466  -13.6398    0.0000 O   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
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 14 15  2  0
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  8 16  1  0
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 23 17  1  0
 19 24  1  0
 24 25  1  0
 24 26  2  0
M  CHG  2  24   1  25  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4446652

   2-nitro-N-[(E)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide

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: 368.37

Molecular Weight (Monoisotopic): 368.0579

AlogP: 3.50

#Rotatable Bonds: 6

Polar Surface Area: 110.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.88

CX Basic pKa: 2.24

CX LogP: 3.62

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: -2.12

References

1.  (2012)  Inhibitors of eya2, 

Source

Source(1):

• Patent Bioactivity Data