1-(2,4-dimethylphenyl)-6-methyl-3-(5-(3-(trifluoromethyl)phenylamino)-1,3,4-oxadiazol-2-yl)pyridazin-4(1H)-one

ID: ALA2271174

PubChem CID: 11026582

Max Phase: Preclinical

Molecular Formula: C22H18F3N5O2

Molecular Weight: 441.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(-c3nnc(Nc4cccc(C(F)(F)F)c4)o3)c(=O)cc2C)c(C)c1

Standard InChI:  InChI=1S/C22H18F3N5O2/c1-12-7-8-17(13(2)9-12)30-14(3)10-18(31)19(29-30)20-27-28-21(32-20)26-16-6-4-5-15(11-16)22(23,24)25/h4-11H,1-3H3,(H,26,28)

Standard InChI Key:  FGDOUJIIOJTIFX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.6471  -15.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4788  -14.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886  -14.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1901  -13.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5514  -13.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2876  -12.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9202  -13.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3675  -13.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8118  -14.0069    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7393  -12.5934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836  -13.3186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732  -15.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391  -15.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652  -12.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  6  1  1  0
  7  8  1  0
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  9 10  1  0
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  9 14  1  0
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 26 29  1  0
  4 30  1  0
  2 31  1  0
 12 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271174

   1-(2,4-Dimethylphenyl)-6-methyl-3-[5-[3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]pyridazin-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: 441.41

Molecular Weight (Monoisotopic): 441.1413

AlogP: 4.97

#Rotatable Bonds: 4

Polar Surface Area: 85.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.43

CX Basic pKa: ┄

CX LogP: 5.64

CX LogD: 5.36

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -2.02

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