N-Benzyl-2-(9H-carbazol-9-yl)acetamide

ID: ALA4554031

PubChem CID: 155555425

Max Phase: Preclinical

Molecular Formula: C21H18N2O

Molecular Weight: 314.39

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(Cn1c2ccccc2c2ccccc21)NCc1ccccc1

Standard InChI:  InChI=1S/C21H18N2O/c24-21(22-14-16-8-2-1-3-9-16)15-23-19-12-6-4-10-17(19)18-11-5-7-13-20(18)23/h1-13H,14-15H2,(H,22,24)

Standard InChI Key:  JLQWGWFPMLKAGU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.3266   -4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3249   -3.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0393   -4.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0358   -3.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7490   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3225   -0.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3274   -1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4554031

    ---

Associated Targets(Human)

TSPO Tchem Translocator protein (484 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 314.39Molecular Weight (Monoisotopic): 314.1419AlogP: 4.11#Rotatable Bonds: 4
Polar Surface Area: 34.03Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.93CX LogD: 3.93
Aromatic Rings: 4Heavy Atoms: 24QED Weighted: 0.60Np Likeness Score: -1.10

References

1. Cheng HWA, Sokias R, Werry EL, Ittner LM, Reekie TA, Du J, Gao Q, Hibbs DE, Kassiou M..  (2019)  First Nondiscriminating Translocator Protein Ligands Produced from a Carbazole Scaffold.,  62  (17): [PMID:31419132] [10.1021/acs.jmedchem.9b00980]

Source