(E)-2-((methoxyimino)(1-methyl-1H-imidazol-2-yl)methyl)benzaldehyde O-1-(4-methoxyphenyl)ethyl oxime

ID: ALA2286153

PubChem CID: 76320069

Max Phase: Preclinical

Molecular Formula: C22H24N4O3

Molecular Weight: 392.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(\c1ccccc1/C=N/OC(C)c1ccc(OC)cc1)c1nccn1C

Standard InChI:  InChI=1S/C22H24N4O3/c1-16(17-9-11-19(27-3)12-10-17)29-24-15-18-7-5-6-8-20(18)21(25-28-4)22-23-13-14-26(22)2/h5-16H,1-4H3/b24-15+,25-21+

Standard InChI Key:  LJUKMGKWZCMKTH-GFUUNDCYSA-N

Molfile:  

     RDKit          2D

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    7.5590  -21.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437  -20.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1231  -18.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9818  -18.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691  -18.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711  -19.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918  -20.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016  -19.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584  -20.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422  -19.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2286153

   (E)-N-methoxy-1-[2-[(E)-1-(4-methoxyphenyl)ethoxyiminomethyl]phenyl]-1-(1-methylimidazol-2-yl)methanimine

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: 392.46

Molecular Weight (Monoisotopic): 392.1848

AlogP: 3.94

#Rotatable Bonds: 8

Polar Surface Area: 70.23

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.62

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -0.99

References

1. KAI H, NAKAI T, TOMIDA M, KUMANO K, ICHIBA T.  (2001)  Synthesis and Fungicidal Activities of 2-(-Methoxyiminobenzyl)-1-methylimidazole Derivatives,  26  (2): [10.1584/jpestics.26.169]

Source

Source(1):

• Scientific Literature