Indanyloxyacetic acid

ID: ALA2270132

PubChem CID: 76323265

Max Phase: Preclinical

Molecular Formula: C18H20Cl2O4

Molecular Weight: 371.26

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  C[C@@]1(C2CCCC2)Cc2cc(OCCC(=O)O)c(Cl)c(Cl)c2C1=O

Standard InChI:  InChI=1S/C18H20Cl2O4/c1-18(11-4-2-3-5-11)9-10-8-12(24-7-6-13(21)22)15(19)16(20)14(10)17(18)23/h8,11H,2-7,9H2,1H3,(H,21,22)/t18-/m0/s1

Standard InChI Key:  AUTFNONVCZXNFD-SFHVURJKSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   29.7930   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7919   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5041   -3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5023   -2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2150   -2.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2153   -3.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9981   -3.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4832   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9976   -2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4998   -1.3658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   29.0852   -2.1876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   29.0839   -3.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3724   -3.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6602   -3.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9487   -3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9486   -2.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2358   -3.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2499   -1.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0591   -2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0591   -3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9308   -4.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6609   -4.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2421   -4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8685   -3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
  1 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
  8 19  1  1
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END

Alternative Forms

  1. Parent:

Associated Targets(non-human)

Caenorhabditis elegans (1055 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Meloidogyne incognita (862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Heterorhabditis bacteriophora (7 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 371.26Molecular Weight (Monoisotopic): 370.0739AlogP: 4.78#Rotatable Bonds: 5
Polar Surface Area: 63.60Molecular Species: ACIDHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.32CX Basic pKa: CX LogP: 4.86CX LogD: 1.44
Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.81Np Likeness Score: 0.56

References

1. Boina DR, Lewis EE, Bloomquist JR..  (2008)  Nematicidal activity of anion transport blockers against Meloidogyne incognita, Caenorhabditis elegans and Heterorhabditis bacteriophora.,  64  (6): [PMID:18407564] [10.1002/ps.1591]

Source