(E)-methyl 2-(2-((2-(2,5-dimethylphenylamino)-6-(trifluoromethyl)pyrimidin-4-yloxy)methyl)phenyl)-3-methoxyacrylate

ID: ALA2287228

PubChem CID: 76327365

Max Phase: Preclinical

Molecular Formula: C25H24F3N3O4

Molecular Weight: 487.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2cc(C)ccc2C)n1

Standard InChI:  InChI=1S/C25H24F3N3O4/c1-15-9-10-16(2)20(11-15)29-24-30-21(25(26,27)28)12-22(31-24)35-13-17-7-5-6-8-18(17)19(14-33-3)23(32)34-4/h5-12,14H,13H2,1-4H3,(H,29,30,31)/b19-14+

Standard InChI Key:  LNSWBNFPHBPDHS-XMHGGMMESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2287228

   methyl (E)-2-[2-[[2-(2,5-dimethylanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-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: 487.48

Molecular Weight (Monoisotopic): 487.1719

AlogP: 5.60

#Rotatable Bonds: 8

Polar Surface Area: 82.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.51

CX Basic pKa: 1.12

CX LogP: 6.75

CX LogD: 6.75

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -0.99

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