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

ID: ALA2251525

PubChem CID: 11720306

Max Phase: Preclinical

Molecular Formula: C24H23F3N4O5

Molecular Weight: 504.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(/C(=O)OC)c1ccccc1CO/N=C/c1c(C)nn(C)c1Oc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C24H23F3N4O5/c1-15-20(22(31(2)29-15)36-18-10-7-9-17(12-18)24(25,26)27)13-28-35-14-16-8-5-6-11-19(16)21(30-34-4)23(32)33-3/h5-13H,14H2,1-4H3/b28-13+,30-21+

Standard InChI Key:  XFUFJFCQPIRMLW-BFXGBTGMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2251525

   methyl (2E)-2-[2-[[(E)-[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-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: 504.47

Molecular Weight (Monoisotopic): 504.1621

AlogP: 4.61

#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: 2.57

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.03

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