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

ID: ALA2270908

PubChem CID: 10884039

Max Phase: Preclinical

Molecular Formula: C21H18FN5OS

Molecular Weight: 407.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(-c3nnc(Nc4ccccc4F)s3)c(=O)cc2C)c(C)c1

Standard InChI:  InChI=1S/C21H18FN5OS/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:  USPFVLBJFHULTP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.4629  -26.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777  -27.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7062  -27.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2983  -31.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9436  -31.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217  -30.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4670  -25.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402  -28.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557  -26.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672  -29.7746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0
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  5 27  1  0
  3 28  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2270908

   1-(2,4-Dimethylphenyl)-3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-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: 407.47

Molecular Weight (Monoisotopic): 407.1216

AlogP: 4.56

#Rotatable Bonds: 4

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.89

CX Basic pKa: ┄

CX LogP: 5.69

CX LogD: 5.58

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -2.29

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