(S)-5-fluoro-2-(2-isobutyl-3-methylbenzamido)-2,3-dihydro-1H-indene-2-carboxylic acid

ID: ALA3715759

PubChem CID: 71044102

Max Phase: Preclinical

Molecular Formula: C22H24FNO3

Molecular Weight: 369.44

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(=O)N[C@@]2(C(=O)O)Cc3ccc(F)cc3C2)c1CC(C)C

Standard InChI:  InChI=1S/C22H24FNO3/c1-13(2)9-19-14(3)5-4-6-18(19)20(25)24-22(21(26)27)11-15-7-8-17(23)10-16(15)12-22/h4-8,10,13H,9,11-12H2,1-3H3,(H,24,25)(H,26,27)/t22-/m0/s1

Standard InChI Key:  MSOVLVYBZYSIEE-QFIPXVFZSA-N

Molfile:  

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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638   -6.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020   -5.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3214   -1.2765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -2.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030    1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    2.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    1.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -6.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -5.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -5.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -6.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -6.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -7.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -1.3452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 21 27  1  0
M  END

Associated Targets(Human)

CXCR5 Tchem C-X-C chemokine receptor type 5 (187 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

Biocomponents

Calculated Properties

Molecular Weight: 369.44Molecular Weight (Monoisotopic): 369.1740AlogP: 3.68#Rotatable Bonds: 5
Polar Surface Area: 66.40Molecular Species: ACIDHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.93CX Basic pKa: CX LogP: 5.21CX LogD: 2.01
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.84Np Likeness Score: -0.62

References

1.  (2010)  Substituted benzoylamino-indan-2-carboxylic acids and related compounds, 

Source