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

ID: ALA2271171

PubChem CID: 10972358

Max Phase: Preclinical

Molecular Formula: C20H13ClF3N5O2

Molecular Weight: 447.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)c(-c2nnc(Nc3cccc(C(F)(F)F)c3)o2)nn1-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C20H13ClF3N5O2/c1-11-9-16(30)17(28-29(11)15-7-5-13(21)6-8-15)18-26-27-19(31-18)25-14-4-2-3-12(10-14)20(22,23)24/h2-10H,1H3,(H,25,27)

Standard InChI Key:  MTUQOSFUQKCPNU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   12.5236   -4.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2316   -4.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9413   -4.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9385   -3.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2298   -3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6498   -3.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3553   -3.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0651   -3.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0665   -2.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3565   -1.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6496   -2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7804   -1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7717   -3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8186   -4.2268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6102   -4.4354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0537   -3.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5337   -3.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8702   -3.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2413   -2.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0568   -2.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4279   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9835   -1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1640   -1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7967   -2.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2440   -2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6883   -2.8510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6158   -1.4375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.0600   -2.1627    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8155   -4.6449    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.9417   -1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0
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  5  7  1  0
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 26 28  1  0
 26 29  1  0
  2 30  1  0
 12 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271171

   1-(4-Chlorophenyl)-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: 447.80

Molecular Weight (Monoisotopic): 447.0710

AlogP: 5.01

#Rotatable Bonds: 4

Polar Surface Area: 85.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.43

CX Basic pKa: ┄

CX LogP: 5.21

CX LogD: 4.93

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -2.11

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