(E)-methyl 3-methoxy-2-(2-((2-(2,3,4-trichlorophenylamino)-6-(trifluoromethyl)pyrimidin-4-yloxy)methyl)phenyl)acrylate

ID: ALA2287236

PubChem CID: 76309218

Max Phase: Preclinical

Molecular Formula: C23H17Cl3F3N3O4

Molecular Weight: 562.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccc(Cl)c(Cl)c2Cl)n1

Standard InChI:  InChI=1S/C23H17Cl3F3N3O4/c1-34-11-14(21(33)35-2)13-6-4-3-5-12(13)10-36-18-9-17(23(27,28)29)31-22(32-18)30-16-8-7-15(24)19(25)20(16)26/h3-9,11H,10H2,1-2H3,(H,30,31,32)/b14-11+

Standard InChI Key:  SCSBQHSKNBMWSV-SDNWHVSQSA-N

Molfile:  

     RDKit          2D

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   27.9988  -20.1186    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2287236

   methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trichloroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate

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: 562.76

Molecular Weight (Monoisotopic): 561.0237

AlogP: 6.94

#Rotatable Bonds: 8

Polar Surface Area: 82.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.68

CX Basic pKa: 0.42

CX LogP: 7.53

CX LogD: 7.53

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.14

Np Likeness Score: -0.94

References

1. Chai BS, Liu CL, Li HC, Zhang H, Liu SW, Huang G, Chang JB..  (2011)  The discovery of SYP-10913 and SYP-11277: novel strobilurin acaricides.,  67  (9): [PMID:21452169] [10.1002/ps.2164]

Source

Source(1):

• Scientific Literature