SID49724275

ID: ALA1998429

PubChem CID: 5342416

Max Phase: Preclinical

Molecular Formula: C17H12BrN3O5

Molecular Weight: 418.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)o1

Standard InChI:  InChI=1S/C17H12BrN3O5/c1-10-2-6-16(25-10)17(22)20-19-9-12-4-7-15(26-12)13-5-3-11(18)8-14(13)21(23)24/h2-9H,1H3,(H,20,22)/b19-9+

Standard InChI Key:  OAQALWDNNXVYDU-DJKKODMXSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.5276   -5.5491    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -2.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    2.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -2.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -2.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    0.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289   -2.7069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -0.3723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    0.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373   -4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -4.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427   -4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222   -4.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    2.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    2.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  2 11  1  0
  2 13  1  0
  3 20  1  0
  3 23  1  0
  4  7  1  0
  5  7  2  0
  6 22  2  0
  7 12  1  0
  8  9  1  0
  8 21  2  0
  9 22  1  0
 10 11  1  0
 10 12  1  0
 10 14  2  0
 11 15  2  0
 12 16  2  0
 13 18  2  0
 13 21  1  0
 14 19  1  0
 15 18  1  0
 16 17  1  0
 17 19  2  0
 20 22  1  0
 20 24  2  0
 23 25  2  0
 23 26  1  0
 24 25  1  0
M  CHG  2   4  -1   7   1
M  END

Alternative Forms

1. Parent:

   

   ALA1998429

   N'-{(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylidene}-5-methylfuran-2-carbohydrazide

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: 418.20

Molecular Weight (Monoisotopic): 416.9960

AlogP: 4.28

#Rotatable Bonds: 5

Polar Surface Area: 110.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.78

CX Basic pKa: ┄

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.38

Np Likeness Score: -2.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays