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

ID: ALA2251520

PubChem CID: 11698492

Max Phase: Preclinical

Molecular Formula: C23H23ClN4O5

Molecular Weight: 470.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(/C(=O)OC)c1ccccc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C23H23ClN4O5/c1-15-20(22(28(2)26-15)33-18-11-9-17(24)10-12-18)13-25-32-14-16-7-5-6-8-19(16)21(27-31-4)23(29)30-3/h5-13H,14H2,1-4H3/b25-13+,27-21+

Standard InChI Key:  MRWWXFSQADOGPG-WATRGXKZSA-N

Molfile:  

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    8.6581   -9.7524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1506   -9.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7713  -12.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505  -13.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130  -13.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956  -14.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2597  -14.8832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 32 27  1  0
 30 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2251520

   methyl (2E)-2-[2-[[(E)-[5-(4-chlorophenoxy)-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: 470.91

Molecular Weight (Monoisotopic): 470.1357

AlogP: 4.25

#Rotatable Bonds: 9

Polar Surface Area: 96.53

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.57

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -0.91

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