2-(4-(5,5-Difluoro-2,3-dimethyl-4,5,6,7-tetrahydro-1H-indol-1-yl)phenyl)acetic Acid

ID: ALA4171515

Chembl Id: CHEMBL4171515

PubChem CID: 138393074

Max Phase: Preclinical

Molecular Formula: C18H19F2NO2

Molecular Weight: 319.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c2c(n(-c3ccc(CC(=O)O)cc3)c1C)CCC(F)(F)C2

Standard InChI:  InChI=1S/C18H19F2NO2/c1-11-12(2)21(16-7-8-18(19,20)10-15(11)16)14-5-3-13(4-6-14)9-17(22)23/h3-6H,7-10H2,1-2H3,(H,22,23)

Standard InChI Key:  HGCBSPPZJAZLDQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4171515

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Associated Targets(Human)

RXRA Tclin Retinoid X receptor alpha (3637 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RXRB Tclin Retinoid X receptor beta (726 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RXRG Tclin Retinoid X receptor gamma (646 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RXRB Tclin Retinoid X receptor (114 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

Calculated Properties

Molecular Weight: 319.35Molecular Weight (Monoisotopic): 319.1384AlogP: 3.85#Rotatable Bonds: 3
Polar Surface Area: 42.23Molecular Species: ACIDHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 4.37CX Basic pKa: CX LogP: 3.99CX LogD: 1.08
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.93Np Likeness Score: -0.38

References

1. Merk D, Grisoni F, Friedrich L, Gelzinyte E, Schneider G..  (2018)  Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics.,  61  (12): [PMID:29901398] [10.1021/acs.jmedchem.8b00494]

Source