SID26757252

ID: ALA1873440

Chembl Id: CHEMBL1873440

Cas Number: 104206-82-8

PubChem CID: 175967

Product Number: M118812

Max Phase: Preclinical

Molecular Formula: C14H13NO7S

Molecular Weight: 339.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

Standard InChI Key:  KPUREKXXPHOJQT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1873440

   MESOTRIONE

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: 339.33

Molecular Weight (Monoisotopic): 339.0413

AlogP: 1.12

#Rotatable Bonds: 4

Polar Surface Area: 128.49

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.06

CX Basic pKa: ┄

CX LogP: 1.09

CX LogD: 0.59

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.35

Np Likeness Score: -1.17

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Hausman NE, Singh S, Tranel PJ, Riechers DE, Kaundun SS, Polge ND, Thomas DA, Hager AG..  (2011)  Resistance to HPPD-inhibiting herbicides in a population of waterhemp (Amaranthus tuberculatus) from Illinois, United States.,  67  (3): [PMID:21308951] [10.1002/ps.2100]

4. Zhang M, Xu XH, Cui Y, Xie LG, Kong CH..  (2012)  Synthesis and herbicidal potential of substituted aurones.,  68  (11): [PMID:22718431] [10.1002/ps.3339]

5. PubChem BioAssay data set, 

6. Santucci A, Bernardini G, Braconi D, Petricci E, Manetti F..  (2017)  4-Hydroxyphenylpyruvate Dioxygenase and Its Inhibition in Plants and Animals: Small Molecules as Herbicides and Agents for the Treatment of Human Inherited Diseases.,  60  (10): [PMID:28128559] [10.1021/acs.jmedchem.6b01395]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays