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Compounds
ALA2288767

2-(2-(4-(3-chloro-5-(trifluoromethyl)pyridin-2-yloxy)phenoxy)propanamidooxy)acetic acid

ID: ALA2288767

PubChem CID: 76331136

Max Phase: Preclinical

Molecular Formula: C17H14ClF3N2O6

Molecular Weight: 434.75

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)NOCC(=O)O

Standard InChI: InChI=1S/C17H14ClF3N2O6/c1-9(15(26)23-27-8-14(24)25)28-11-2-4-12(5-3-11)29-16-13(18)6-10(7-22-16)17(19,20)21/h2-7,9H,8H2,1H3,(H,23,26)(H,24,25)

Standard InChI Key: ZKYDFQPKGNZSQV-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
   24.5987  -17.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9960  -17.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8095  -17.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2267  -17.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8244  -16.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0123  -16.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6110  -15.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2084  -18.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0255  -18.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4245  -19.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4437  -17.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2608  -18.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0448  -17.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7939  -15.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3971  -15.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5807  -15.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1640  -15.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5696  -16.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3846  -16.5296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6598  -18.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4769  -18.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8758  -19.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6929  -19.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4577  -20.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3468  -15.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9446  -15.0913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9318  -16.5066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5288  -15.7990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.8148  -14.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 17 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 15 29  1  0
M  END

Alternative Forms

Parent:

ALA2288767
2-[2-[4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoylamino]oxyacetic acid

Associated Targets(non-human)

Triticum aestivum (1582 Activities)

Explore this target

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

Avena fatua (609 Activities)

Explore this target

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

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

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: 434.75	Molecular Weight (Monoisotopic): 434.0492	AlogP: 3.45	#Rotatable Bonds: 8
Polar Surface Area: 106.98	Molecular Species: ACID	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.14	CX Basic pKa: 0.20	CX LogP: 3.27	CX LogD: -1.10
Aromatic Rings: 2	Heavy Atoms: 29	QED Weighted: 0.61	Np Likeness Score: -1.45

References

1. MATSUMOTO K, IDE K, HAYASE Y, TAKAHASHI T, TAKEDA R, HAYASHI Y. (1996) Selective Herbicidal Activity of 3, 5-Dichloropyridyloxy-phenoxypropionamidoxyacetic Acid Derivatives between Wheat and Wild Oat, 21 (2): [10.1584/jpestics.21.165]

Source

Source(1):

Scientific Literature

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