(E)-methyl 2-(2-(((5-(2,4-dichlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl)methyleneaminooxy)methyl)phenyl)-2-(methoxyimino)acetate

ID: ALA2251521

PubChem CID: 11684820

Max Phase: Preclinical

Molecular Formula: C23H22Cl2N4O5

Molecular Weight: 505.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(/C(=O)OC)c1ccccc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C23H22Cl2N4O5/c1-14-18(22(29(2)27-14)34-20-10-9-16(24)11-19(20)25)12-26-33-13-15-7-5-6-8-17(15)21(28-32-4)23(30)31-3/h5-12H,13H2,1-4H3/b26-12+,28-21+

Standard InChI Key:  DFKOZTYGQHJJQT-NSZYIJDTSA-N

Molfile:  

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   17.5329   -9.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0254  -12.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0417  -11.9493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 32 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2251521

   methyl (2E)-2-[2-[[(E)-[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

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: 505.36

Molecular Weight (Monoisotopic): 504.0967

AlogP: 4.90

#Rotatable Bonds: 9

Polar Surface Area: 96.53

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.55

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -0.98

References

1. Li Y, Zhang HQ, Liu J, Yang XP, Liu ZJ..  (2006)  Stereoselective synthesis and antifungal activities of (E)-alpha-(methoxyimino)benzeneacetate derivatives containing 1,3,5-substituted pyrazole ring.,  54  (10): [PMID:19127737] [10.1021/jf060074f]

Source

Source(1):

• Scientific Literature