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

ID: ALA2271167

PubChem CID: 10883833

Max Phase: Preclinical

Molecular Formula: C19H13ClFN5O2

Molecular Weight: 397.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)c(-c2nnc(Nc3ccccc3F)o2)nn1-c1ccccc1Cl

Standard InChI:  InChI=1S/C19H13ClFN5O2/c1-11-10-16(27)17(25-26(11)15-9-5-2-6-12(15)20)18-23-24-19(28-18)22-14-8-4-3-7-13(14)21/h2-10H,1H3,(H,22,24)

Standard InChI Key:  BVTOSGCPYSUSMF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   24.0839  -23.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7920  -23.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5016  -23.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4988  -22.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7902  -22.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2102  -22.0674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9156  -22.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6254  -22.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6269  -21.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9168  -20.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2099  -21.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3408  -20.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3321  -22.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3789  -23.2863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1706  -23.4949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6140  -22.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0940  -22.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4306  -22.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8017  -22.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6171  -21.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9882  -21.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5439  -20.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7244  -20.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3570  -21.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2100  -23.7034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   32.0604  -22.6795    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.5020  -20.8371    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  6  2  0
  6  1  1  0
  7  8  1  0
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  5  7  1  0
 10 13  2  0
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 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
M  END

Alternative Forms

1. Parent:

   

   ALA2271167

   1-(2-Chlorophenyl)-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: 397.80

Molecular Weight (Monoisotopic): 397.0742

AlogP: 4.13

#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: 4.48

CX LogD: 3.22

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -2.15

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