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Compounds
ALA2229892

Fenchlorazol-ethyl

ID: ALA2229892

Cas Number: 103112-35-2

PubChem CID: 3033865

Product Number: F130082M, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H8Cl5N3O2

Molecular Weight: 403.48

Molecule Type: Small molecule

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Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1

Standard InChI: InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3

Standard InChI Key: GMBRUAIJEFRHFQ-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   11.6914  -11.9513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4515  -12.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1193  -13.2037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7748  -12.7115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5074  -11.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1305  -14.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4273  -14.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4390  -15.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1532  -15.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8571  -15.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8419  -14.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5423  -13.9923    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1664  -16.4687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6782  -12.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0628  -12.4591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5203  -13.7985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8847  -13.2071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.9766  -11.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7932  -11.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1984  -10.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0156  -10.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5979  -10.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3  6  1  0
 11 12  1  0
  9 13  1  0
  2 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  2  0
M  END

Alternative Forms

Parent:

ALA2229892
FENCHLORAZOL-ETHYL

Associated Targets(non-human)

Triosephosphate isomerase, chloroplastic (7 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 403.48	Molecular Weight (Monoisotopic): 400.9059	AlogP: 4.58	#Rotatable Bonds: 3
Polar Surface Area: 57.01	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 5.07	CX LogD: 5.07
Aromatic Rings: 2	Heavy Atoms: 22	QED Weighted: 0.56	Np Likeness Score: -1.54

References

1. Del Buono D, Prinsi B, Espen L, Scarponi L.. (2009) Triosephosphate isomerases in Italian ryegrass ( Lolium multiflorum ): characterization and susceptibility to herbicides., 57 (17): [PMID:19658403] [10.1021/jf901681q]
2. PubChem BioAssay data set,

Source

Source(2):

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