methyl 2-[3-methyl-(2-fluoro-4-chloro-5-ethylsulfonamidephenyl)-4,5-dihydro-5-oxo-1H-1,2,4-triazol-4-yl]methylphenyl-2-(E)-methoxyiminoacetate

ID: ALA2252785

Chembl Id: CHEMBL2252785

PubChem CID: 24814655

Max Phase: Preclinical

Molecular Formula: C22H23ClFN5O6S

Molecular Weight: 539.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)Nc1cc(-n2nc(C)n(Cc3ccccc3/C(=N\OC)C(=O)OC)c2=O)c(F)cc1Cl

Standard InChI:  InChI=1S/C22H23ClFN5O6S/c1-5-36(32,33)27-18-11-19(17(24)10-16(18)23)29-22(31)28(13(2)25-29)12-14-8-6-7-9-15(14)20(26-35-4)21(30)34-3/h6-11,27H,5,12H2,1-4H3/b26-20+

Standard InChI Key:  HWWUBTQWUGDUBI-LHLOQNFPSA-N

Alternative Forms

1. Parent:

   

   ALA2252785

   methyl (2E)-2-[2-[[1-[4-chloro-5-(ethylsulfonylamino)-2-fluorophenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]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: 539.97

Molecular Weight (Monoisotopic): 539.1042

AlogP: 2.47

#Rotatable Bonds: 9

Polar Surface Area: 133.88

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.47

CX Basic pKa:

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.42

References

1. Luo YP, Jiang LL, Wang GD, Chen Q, Yang GF..  (2008)  Syntheses and herbicidal activities of novel triazolinone derivatives.,  56  (6): [PMID:18298068] [10.1021/jf703654g]

Source

Source(1):

• Scientific Literature