5-(5-Chloro-2-thienyl)-2-[({4-[4-fluorobenzyl)oxy]phenyl}acetyl)amino]indan-2-carboxylic acid

ID: ALA3717898

PubChem CID: 59335736

Max Phase: Preclinical

Molecular Formula: C29H23ClFNO4S

Molecular Weight: 536.02

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(OCc2ccc(F)cc2)cc1)NC1(C(=O)O)Cc2ccc(-c3ccc(Cl)s3)cc2C1

Standard InChI:  InChI=1S/C29H23ClFNO4S/c30-26-12-11-25(37-26)20-5-6-21-15-29(28(34)35,16-22(21)14-20)32-27(33)13-18-3-9-24(10-4-18)36-17-19-1-7-23(31)8-2-19/h1-12,14H,13,15-17H2,(H,32,33)(H,34,35)

Standard InChI Key:  IRLJLIKWFVOFKG-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

GPR34 Tchem Probable G-protein coupled receptor 34 (197 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: 536.02Molecular Weight (Monoisotopic): 535.1020AlogP: 6.07#Rotatable Bonds: 8
Polar Surface Area: 75.63Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.19CX Basic pKa: CX LogP: 6.75CX LogD: 3.71
Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.29Np Likeness Score: -1.03

References

1.  (2010)  Regulating agent of GPR34 receptor function, 

Source