3-(5-(2-fluorophenylamino)-1,3,4-oxadiazol-2-yl)-6-methyl-1-phenylpyridazin-4(1H)-one

ID: ALA2271169

PubChem CID: 11122036

Max Phase: Preclinical

Molecular Formula: C19H14FN5O2

Molecular Weight: 363.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)c(-c2nnc(Nc3ccccc3F)o2)nn1-c1ccccc1

Standard InChI:  InChI=1S/C19H14FN5O2/c1-12-11-16(26)17(24-25(12)13-7-3-2-4-8-13)18-22-23-19(27-18)21-15-10-6-5-9-14(15)20/h2-11H,1H3,(H,21,23)

Standard InChI Key:  STTLMVGBIBSVIM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   13.4162  -28.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4151  -29.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1231  -29.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8328  -29.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8299  -28.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1213  -28.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5413  -28.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2467  -28.4554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9565  -28.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9580  -27.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2479  -26.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5411  -27.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6719  -26.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6632  -28.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7101  -29.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5017  -29.4752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9451  -28.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4252  -28.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7617  -28.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1328  -28.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9483  -27.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3193  -27.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8750  -26.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0555  -26.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6882  -27.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3915  -28.6599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331  -26.8174    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
  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
 21 26  1  0
 12 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271169

   3-[5-(2-Fluoroanilino)-1,3,4-oxadiazol-2-yl]-6-methyl-1-phenylpyridazin-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: 363.35

Molecular Weight (Monoisotopic): 363.1132

AlogP: 3.47

#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: 3.87

CX LogD: 2.62

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -2.06

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