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8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

ID: ALA3115916

PubChem CID: 609426

Max Phase: Preclinical

Molecular Formula: C13H12ClNO2

Molecular Weight: 249.70

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)C1Nc2ccc(Cl)cc2C2C=CCC12

Standard InChI:  InChI=1S/C13H12ClNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)13(16)17/h1-2,4-6,8-9,12,15H,3H2,(H,16,17)

Standard InChI Key:  XQVYWCCDLAHPNJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   12.8955  -15.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8944  -15.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6071  -16.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6053  -14.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3186  -15.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3175  -15.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0285  -16.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7451  -15.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3618  -14.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0304  -13.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2077  -13.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0308  -14.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7440  -15.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598  -16.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4586  -17.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1729  -16.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1829  -14.7626    0.0000 Cl  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
  5 12  1  0
  6  7  1  0
  7  8  1  0
  8 13  1  0
 12 13  1  0
 10 11  2  0
  9 10  1  0
 11 12  1  0
 13  9  1  0
 14 15  1  0
 14 16  2  0
  8 14  1  0
  1 17  1  0
M  END

Associated Targets(non-human)

groL GroEL/GroES (1042 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

Calculated Properties

Molecular Weight: 249.70Molecular Weight (Monoisotopic): 249.0557AlogP: 2.88#Rotatable Bonds: 1
Polar Surface Area: 49.33Molecular Species: ACIDHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 2.36CX Basic pKa: 4.32CX LogP: 2.04CX LogD: -0.68
Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.75Np Likeness Score: -0.24

References

1. Johnson SM, Sharif O, Mak PA, Wang HT, Engels IH, Brinker A, Schultz PG, Horwich AL, Chapman E..  (2014)  A biochemical screen for GroEL/GroES inhibitors.,  24  (3): [PMID:24418775] [10.1016/j.bmcl.2013.12.100]

Source