1-(2,4-dimethylphenyl)-3-(5-(2-fluorophenylamino)-1,3,4-oxadiazol-2-yl)-6-methylpyridazin-4(1H)-one

ID: ALA2271175

PubChem CID: 10992817

Max Phase: Preclinical

Molecular Formula: C21H18FN5O2

Molecular Weight: 391.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(-c3nnc(Nc4ccccc4F)o3)c(=O)cc2C)c(C)c1

Standard InChI:  InChI=1S/C21H18FN5O2/c1-12-8-9-17(13(2)10-12)27-14(3)11-18(28)19(26-27)20-24-25-21(29-20)23-16-7-5-4-6-15(16)22/h4-11H,1-3H3,(H,23,25)

Standard InChI Key:  ZOARZUAJUQRERI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   14.9545  -14.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3722  -14.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3694  -14.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6608  -13.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0808  -13.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7862  -14.0844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4960  -13.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4975  -12.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0805  -12.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2114  -12.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2027  -14.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2495  -14.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0412  -15.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4846  -14.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9646  -13.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4877  -13.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8588  -12.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4144  -12.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5950  -12.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2276  -12.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0806  -15.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2465  -15.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9310  -14.2889    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3726  -12.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  6  1  1  0
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  5  7  1  0
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  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
  4 26  1  0
  2 27  1  0
 21 28  1  0
 12 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271175

   1-(2,4-Dimethylphenyl)-3-[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]-6-methylpyridazin-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: 391.41

Molecular Weight (Monoisotopic): 391.1445

AlogP: 4.09

#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: 4.90

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.56

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