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

ID: ALA4463681

PubChem CID: 56687639

Max Phase: Preclinical

Molecular Formula: C17H12BrN3O2S

Molecular Weight: 402.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(Br)c1

Standard InChI:  InChI=1S/C17H12BrN3O2S/c18-13-5-3-4-12(10-13)17(22)21-20-11-14-7-8-16(23-14)24-15-6-1-2-9-19-15/h1-11H,(H,21,22)/b20-11+

Standard InChI Key:  IREZQEIPLSGOCU-RGVLZGJSSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   35.2919   -8.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1091   -8.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3635   -7.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7005   -7.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0418   -7.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8107   -9.2410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.1421   -9.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6591  -10.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9899  -11.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8033  -11.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2849  -10.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9515  -10.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6992   -6.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9909   -6.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9897   -5.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2813   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2801   -4.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5743   -5.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9873   -3.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9864   -2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2775   -2.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5681   -2.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5725   -3.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6937   -2.4220    0.0000 Br  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
  1  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 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
 20 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4463681

   3-bromo-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: 402.27

Molecular Weight (Monoisotopic): 400.9834

AlogP: 4.35

#Rotatable Bonds: 5

Polar Surface Area: 67.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.29

CX Basic pKa: 2.24

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -2.06

References

1.  (2012)  Inhibitors of eya2, 

Source

Source(1):

• Patent Bioactivity Data