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

ID: ALA2271166

PubChem CID: 11102367

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-c1ccccc1Cl

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

Standard InChI Key:  TVCZLJCLFGPSFK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   18.4954  -21.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3483  -23.6085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.9427  -21.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3870  -21.8157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3145  -20.4021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7587  -21.1273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2271166

   1-(2-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: -2.07

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