ID: ALA3714795

Max Phase: Preclinical

Molecular Formula: C22H19NO3

Molecular Weight: 345.40

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(O)c1ccc(C2Nc3ccc4ccccc4c3[C@H]3OCC[C@@H]23)cc1

Standard InChI:  InChI=1S/C22H19NO3/c24-22(25)15-7-5-14(6-8-15)20-17-11-12-26-21(17)19-16-4-2-1-3-13(16)9-10-18(19)23-20/h1-10,17,20-21,23H,11-12H2,(H,24,25)/t17-,20?,21-/m0/s1

Standard InChI Key:  QPAPROIOMJFPII-ZPWCZAOQSA-N

Associated Targets(Human)

Hepatocyte nuclear factor 4-alpha 301 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Hepatocyte nuclear factor 4-alpha 46 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

Properties

Molecular Weight: 345.40Molecular Weight (Monoisotopic): 345.1365AlogP: 4.78#Rotatable Bonds: 2
Polar Surface Area: 58.56Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.07CX Basic pKa: 2.41CX LogP: 3.57CX LogD: 0.59
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.70Np Likeness Score: 0.13

References

1.  (2005)  Substituted tetrahydroquinolines, phenylacetic acids and benzoic acids as hepatocyte nuclear factor 4 (hnf-4 ) modulator compounds, 

Source