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4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

ID: ALA3115915

Cas Number: 354812-80-9

PubChem CID: 2872351

Product Number: B332983, Order Now?

Max Phase: Preclinical

Molecular Formula: C19H16BrNO2

Molecular Weight: 370.25

Molecule Type: Small molecule

In stock!

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc2c1NC(c1cccc(Br)c1)C1CC=CC21

Standard InChI:  InChI=1S/C19H16BrNO2/c20-12-5-1-4-11(10-12)17-14-7-2-6-13(14)15-8-3-9-16(19(22)23)18(15)21-17/h1-6,8-10,13-14,17,21H,7H2,(H,22,23)

Standard InChI Key:  VXYQVSHWFNVJAE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.7490  -14.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478  -15.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617  -16.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599  -14.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743  -14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732  -15.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850  -16.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028  -15.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204  -14.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885  -13.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646  -13.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875  -14.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018  -14.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634  -17.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507  -17.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777  -17.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150  -16.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124  -17.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245  -17.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396  -17.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7381  -16.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255  -15.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4508  -15.8007    0.0000 Br  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
  3 14  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  8 17  1  0
 21 23  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: 370.25Molecular Weight (Monoisotopic): 369.0364AlogP: 4.97#Rotatable Bonds: 2
Polar Surface Area: 49.33Molecular Species: ACIDHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 4.56CX Basic pKa: 0.59CX LogP: 5.06CX LogD: 2.30
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.73Np Likeness Score: -0.44

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