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

ID: ALA2271172

PubChem CID: 10949338

Max Phase: Preclinical

Molecular Formula: C19H13ClFN5O2

Molecular Weight: 397.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)c(-c2nnc(Nc3ccccc3F)o2)nn1-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C19H13ClFN5O2/c1-11-10-16(27)17(25-26(11)13-8-6-12(20)7-9-13)18-23-24-19(28-18)22-15-5-3-2-4-14(15)21/h2-10H,1H3,(H,22,24)

Standard InChI Key:  JPYXTCZKEXKSTG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.7609   -9.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745  -10.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -9.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -9.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -8.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -8.6565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181   -9.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   -8.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361   -7.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193   -7.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059   -7.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568   -7.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480   -9.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -9.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944  -10.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3420   -9.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172   -8.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -9.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5409   -8.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3641   -8.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7386   -7.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2901   -7.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4629   -7.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921   -7.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450  -10.3090    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8115   -9.2744    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912   -7.4146    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
 12  7  1  0
  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
 12 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271172

   1-(4-Chlorophenyl)-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: 397.80

Molecular Weight (Monoisotopic): 397.0742

AlogP: 4.13

#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: 4.48

CX LogD: 3.23

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -2.21

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