1-(2,6-dichlorophenyl)-3-(5-(2-fluorophenylamino)-1,3,4-oxadiazol-2-yl)-6-methylpyridazin-4(1H)-one

ID: ALA2271170

PubChem CID: 11826169

Max Phase: Preclinical

Molecular Formula: C19H12Cl2FN5O2

Molecular Weight: 432.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)c(-c2nnc(Nc3ccccc3F)o2)nn1-c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C19H12Cl2FN5O2/c1-10-9-15(28)16(26-27(10)17-11(20)5-4-6-12(17)21)18-24-25-19(29-18)23-14-8-3-2-7-13(14)22/h2-9H,1H3,(H,23,25)

Standard InChI Key:  OQZGOBOZFTYYEP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.4926   -3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915   -4.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -4.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -3.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -2.7891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -3.1968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330   -2.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345   -1.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -1.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483   -1.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396   -3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865   -4.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781   -4.2166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0216   -3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -2.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381   -3.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2092   -2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0247   -2.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   -1.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9514   -1.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1320   -1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7646   -2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176   -4.4251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4680   -3.4013    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -1.9725    0.0000 Cl  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  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
 10 13  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  9 14  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  4 26  1  0
 21 27  1  0
 12 28  1  0
  6 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271170

   1-(2,6-Dichlorophenyl)-3-[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]-6-methylpyridazin-4-one

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: 432.24

Molecular Weight (Monoisotopic): 431.0352

AlogP: 4.78

#Rotatable Bonds: 4

Polar Surface Area: 85.84

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.92

CX Basic pKa: ┄

CX LogP: 5.08

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.93

References

1. Zou XJ, Lai LH, Jin GY, Zhang ZX..  (2002)  Synthesis, fungicidal activity, and 3D-QSAR of pyridazinone-substituted 1,3,4-oxadiazoles and 1,3,4-thiadiazoles.,  50  (13): [PMID:12059155] [10.1021/jf0201677]

Source

Source(1):

• Scientific Literature