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

ID: ALA2270911

PubChem CID: 10928127

Max Phase: Preclinical

Molecular Formula: C19H13Cl2N5OS

Molecular Weight: 430.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)c(-c2nnc(Nc3ccccc3)s2)nn1-c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C19H13Cl2N5OS/c1-11-9-16(27)17(25-26(11)15-8-7-12(20)10-14(15)21)18-23-24-19(28-18)22-13-5-3-2-4-6-13/h2-10H,1H3,(H,22,24)

Standard InChI Key:  RJJHRCVWKCPVHN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   32.4457  -24.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0330  -25.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4466  -25.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2772  -25.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6861  -25.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5153  -25.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9303  -25.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7588  -25.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1713  -25.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7577  -24.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9306  -24.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9964  -25.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1717  -26.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8680  -27.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5065  -27.9484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1999  -27.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9902  -26.7034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.9790  -27.7995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1085  -28.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4624  -29.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5874  -29.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3510  -30.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9964  -29.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8745  -28.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5196  -23.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6927  -26.6488    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.2080  -25.2165    0.0000 Cl  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
  6  7  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
 10 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 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
 12 26  1  0
  5 27  1  0
  3 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2270911

   3-(5-Anilino-1,3,4-thiadiazol-2-yl)-1-(2,4-dichlorophenyl)-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: 430.32

Molecular Weight (Monoisotopic): 429.0218

AlogP: 5.11

#Rotatable Bonds: 4

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.81

CX Basic pKa: ┄

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -2.16

References

1. Zou XJ, Jin GY, Zhang ZX..  (2002)  Synthesis, fungicidal activity, and QSAR of pyridazinonethiadiazoles.,  50  (6): [PMID:11879019] [10.1021/jf0109266]

2. 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