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

ID: ALA2271173

PubChem CID: 11081119

Max Phase: Preclinical

Molecular Formula: C19H11Cl3FN5O2

Molecular Weight: 466.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)c(-c2nnc(Nc3ccccc3F)o2)nn1-c1cc(Cl)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C19H11Cl3FN5O2/c1-9-6-16(29)17(27-28(9)15-8-11(21)10(20)7-12(15)22)18-25-26-19(30-18)24-14-5-3-2-4-13(14)23/h2-8H,1H3,(H,24,26)

Standard InChI Key:  FSZCUXGARPSNJY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   12.8785   -9.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5866  -10.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2962   -9.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2934   -8.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5848   -8.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0048   -8.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102   -8.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4200   -8.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4215   -7.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7114   -7.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0045   -7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1354   -7.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1267   -8.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1735   -9.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9652   -9.8915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4086   -9.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8886   -8.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2252   -9.1562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5963   -8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4117   -8.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7828   -7.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3384   -6.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5190   -7.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1516   -7.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1705  -10.1011    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.8550   -9.0762    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0046  -10.1001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1719   -8.4651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2966   -7.2337    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
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  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
  2 26  1  0
 21 27  1  0
  4 28  1  0
  1 29  1  0
 12 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271173

   3-[5-(2-Fluoroanilino)-1,3,4-oxadiazol-2-yl]-6-methyl-1-(2,4,5-trichlorophenyl)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: 466.69

Molecular Weight (Monoisotopic): 464.9962

AlogP: 5.43

#Rotatable Bonds: 4

Polar Surface Area: 85.84

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.92

CX Basic pKa: ┄

CX LogP: 5.69

CX LogD: 4.43

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -1.98

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