(R)-N-(4-fluorophenyl)-N-methyl-1-(1-phenylethyl)-1H-imidazole-5-carboxamide

ID: ALA4743463

PubChem CID: 162645557

Max Phase: Preclinical

Molecular Formula: C19H18FN3O

Molecular Weight: 323.37

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  C[C@H](c1ccccc1)n1cncc1C(=O)N(C)c1ccc(F)cc1

Standard InChI:  InChI=1S/C19H18FN3O/c1-14(15-6-4-3-5-7-15)23-13-21-12-18(23)19(24)22(2)17-10-8-16(20)9-11-17/h3-14H,1-2H3/t14-/m1/s1

Standard InChI Key:  YBSAMTMGGXFZPR-CQSZACIVSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4743463

    ---

Associated Targets(Human)

GPBAR1 Tchem G-protein coupled bile acid receptor 1 (1723 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: 323.37Molecular Weight (Monoisotopic): 323.1434AlogP: 3.91#Rotatable Bonds: 4
Polar Surface Area: 38.13Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.51CX LogP: 3.24CX LogD: 3.24
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.73Np Likeness Score: -1.55

References

1. Zhao S,Li X,Wang L,Peng W,Ye W,Li W,Wang YD,Chen WD.  (2021)  Design, synthesis and evaluation of 1-benzyl-1H-imidazole-5-carboxamide derivatives as potent TGR5 agonists.,  32  [PMID:33440321] [10.1016/j.bmc.2020.115972]

Source