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SID125306029

ID: ALA2137689

Chembl Id: CHEMBL2137689

PubChem CID: 53383356

Max Phase: Preclinical

Molecular Formula: C28H20N4O4

Molecular Weight: 476.49

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)C(c2ccc(C#N)cc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C28H20N4O4/c1-35-21-14-12-20(13-15-21)30-27(33)26(19-10-8-18(17-29)9-11-19)32-23-6-3-2-5-22(23)31-25(28(32)34)24-7-4-16-36-24/h2-16,26H,1H3,(H,30,33)

Standard InChI Key:  ATRIAECGZFLNEI-UHFFFAOYSA-N

Associated Targets(Human)

HNF4A Tchem Hepatocyte nuclear factor 4-alpha (301 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PLIN1 Tbio Perilipin-1 (234 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

Calculated Properties

Molecular Weight: 476.49Molecular Weight (Monoisotopic): 476.1485AlogP: 4.76#Rotatable Bonds: 6
Polar Surface Area: 110.15Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.60CX Basic pKa: CX LogP: 4.36CX LogD: 4.36
Aromatic Rings: 5Heavy Atoms: 36QED Weighted: 0.38Np Likeness Score: -1.46

References

1. PubChem BioAssay data set, 

Source

Source(1):