ID: ALA4452131

Max Phase: Preclinical

Molecular Formula: C24H20N2O3

Molecular Weight: 384.44

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C24H20N2O3/c1-17-22(23(26-29-17)19-10-6-3-7-11-19)24(27)25-20-12-14-21(15-13-20)28-16-18-8-4-2-5-9-18/h2-15H,16H2,1H3,(H,25,27)

Standard InChI Key:  CHIGZQCNPQYRFX-UHFFFAOYSA-N

Associated Targets(non-human)

COS-1 266 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 384.44Molecular Weight (Monoisotopic): 384.1474AlogP: 5.48#Rotatable Bonds: 6
Polar Surface Area: 64.36Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.61CX Basic pKa: CX LogP: 5.23CX LogD: 5.23
Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.48Np Likeness Score: -1.37

References

1. Jumppanen M, Kinnunen SM, Välimäki MJ, Talman V, Auno S, Bruun T, Boije Af Gennäs G, Xhaard H, Aumüller IB, Ruskoaho H, Yli-Kauhaluoma J..  (2019)  Synthesis, Identification, and Structure-Activity Relationship Analysis of GATA4 and NKX2-5 Protein-Protein Interaction Modulators.,  62  (17): [PMID:31431011] [10.1021/acs.jmedchem.9b01086]

Source