ID: ALA449928

Max Phase: Preclinical

Molecular Formula: C14H9Cl2NO5

Molecular Weight: 342.13

Molecule Type: Small molecule

Representations

Synonyms (1): Bifenox
Synonyms from Alternative Forms(1):

Canonical SMILES:  COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3

Standard InChI Key:  SUSRORUBZHMPCO-UHFFFAOYSA-N

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

Properties

Molecular Weight: 342.13

Molecular Weight (Monoisotopic): 340.9858

AlogP: 4.48

#Rotatable Bonds: 4

Polar Surface Area: 78.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.46

Np Likeness Score: -1.32

References

1. Taha MO, Dahabiyeh LA, Bustanji Y, Zalloum H, Saleh S..  (2008)  Combining ligand-based pharmacophore modeling, quantitative structure-activity relationship analysis and in silico screening for the discovery of new potent hormone sensitive lipase inhibitors.,  51  (20): [PMID:18808096] [10.1021/jm800718k]

2. PubChem BioAssay data set, 

3. MABUCHI T, MIURA Y, OHTSUKA T.  (2002)  Herbicidal Activity and Characteristics of Pyraflufen-ethyl for Controlling Broad-leaved Weeds in Cereals,  27  (1): [10.1584/jpestics.27.39]

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays