2-(2-Cyclobutoxy-3-methyl-benzoylamino)-indan-2-carboxylic acid

ID: ALA3718851

Chembl Id: CHEMBL3718851

PubChem CID: 25160282

Max Phase: Preclinical

Molecular Formula: C22H23NO4

Molecular Weight: 365.43

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)c1OC1CCC1

Standard InChI:  InChI=1S/C22H23NO4/c1-14-6-4-11-18(19(14)27-17-9-5-10-17)20(24)23-22(21(25)26)12-15-7-2-3-8-16(15)13-22/h2-4,6-8,11,17H,5,9-10,12-13H2,1H3,(H,23,24)(H,25,26)

Standard InChI Key:  OGIZPFDDOBNJOF-UHFFFAOYSA-N

Associated Targets(Human)

CXCR5 Tchem C-X-C chemokine receptor type 5 (187 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: 365.43Molecular Weight (Monoisotopic): 365.1627AlogP: 3.28#Rotatable Bonds: 5
Polar Surface Area: 75.63Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.62CX Basic pKa: CX LogP: 4.13CX LogD: 0.80
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.85Np Likeness Score: -0.33

References

1.  (2010)  Substituted benzoylamino-indan-2-carboxylic acids and related compounds, 

Source