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

ID: ALA2271168

PubChem CID: 11057979

Max Phase: Preclinical

Molecular Formula: C19H14ClN5O2

Molecular Weight: 379.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)c(-c2nnc(Nc3ccccc3)o2)nn1-c1ccccc1Cl

Standard InChI:  InChI=1S/C19H14ClN5O2/c1-12-11-16(26)17(24-25(12)15-10-6-5-9-14(15)20)18-22-23-19(27-18)21-13-7-3-2-4-8-13/h2-11H,1H3,(H,21,23)

Standard InChI Key:  VSMLTCONEKXHTJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.3275  -28.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264  -29.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344  -29.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441  -29.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413  -28.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327  -27.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527  -27.9322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581  -28.3398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679  -27.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694  -27.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593  -26.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524  -27.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832  -26.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746  -28.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214  -29.1511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4130  -29.3597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565  -28.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365  -28.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730  -28.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0442  -27.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8596  -27.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307  -27.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7863  -26.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9669  -26.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995  -27.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525  -29.5682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7445  -26.7019    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
  4 26  1  0
 12 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271168

   3-(5-Anilino-1,3,4-oxadiazol-2-yl)-1-(2-chlorophenyl)-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: 379.81

Molecular Weight (Monoisotopic): 379.0836

AlogP: 3.99

#Rotatable Bonds: 4

Polar Surface Area: 85.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.84

CX Basic pKa: ┄

CX LogP: 4.34

CX LogD: 4.20

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -1.89

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