4-((6-(4-(tert-butyl)benzamido)-1H-indol-1-yl)methyl)benzoic acid

ID: ALA5273108

Chembl Id: CHEMBL5273108

Max Phase: Preclinical

Molecular Formula: C27H26N2O3

Molecular Weight: 426.52

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(C(=O)Nc2ccc3ccn(Cc4ccc(C(=O)O)cc4)c3c2)cc1

Standard InChI:  InChI=1S/C27H26N2O3/c1-27(2,3)22-11-8-20(9-12-22)25(30)28-23-13-10-19-14-15-29(24(19)16-23)17-18-4-6-21(7-5-18)26(31)32/h4-16H,17H2,1-3H3,(H,28,30)(H,31,32)

Standard InChI Key:  VVDYSPPYKLMQBC-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5273108

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Associated Targets(Human)

EPHX2 Tchem Epoxide hydratase (3844 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR1H4 Tclin Bile acid receptor FXR (6228 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 426.52Molecular Weight (Monoisotopic): 426.1943AlogP: 5.94#Rotatable Bonds: 5
Polar Surface Area: 71.33Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.16CX Basic pKa: CX LogP: 6.31CX LogD: 3.26
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.41Np Likeness Score: -1.25

References

1. Fang Y, Hegazy L, Finck BN, Elgendy B..  (2021)  Recent Advances in the Medicinal Chemistry of Farnesoid X Receptor.,  64  (24.0): [PMID:34889100] [10.1021/acs.jmedchem.1c01017]

Source