Ethiprole

ID: ALA2228921

Chembl Id: CHEMBL2228921

Cas Number: 181587-01-9

PubChem CID: 9930667

Product Number: E132523M

Max Phase: Preclinical

Molecular Formula: C13H9Cl2F3N4OS

Molecular Weight: 397.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[S+]([O-])c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N

Standard InChI:  InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3

Standard InChI Key:  FNELVJVBIYMIMC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2228921

   ETHIPROLE

Molecule Features

Natural Product: Yes

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: 397.21

Molecular Weight (Monoisotopic): 395.9826

AlogP: 3.78

#Rotatable Bonds: 3

Polar Surface Area: 90.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.36

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: -1.37

References

1. Zhao Q, Li Y, Xiong L, Wang Q..  (2010)  Design, synthesis and insecticidal activity of novel phenylpyrazoles containing a 2,2,2-trichloro-1-alkoxyethyl moiety.,  58  (8): [PMID:20349960] [10.1021/jf1001793]

2. Wang Y, Yu R, Zhao X, Chen L, Wu C, Cang T, Wang Q..  (2012)  Susceptibility of adult Trichogramma nubilale (Hymenoptera: Trichogrammatidae) to selected insecticides with different modes of action,  34  [10.1016/j.cropro.2011.12.007]

Source

Source(1):

• Scientific Literature