ID: ALA5306077

Max Phase: Preclinical

Molecular Formula: C20H19N3O3

Molecular Weight: 349.39

Associated Items:

Representations

Canonical SMILES:  COc1ccc(C(=O)N(C)C)cc1NC(=O)c1ccc2ccccc2n1

Standard InChI:  InChI=1S/C20H19N3O3/c1-23(2)20(25)14-9-11-18(26-3)17(12-14)22-19(24)16-10-8-13-6-4-5-7-15(13)21-16/h4-12H,1-3H3,(H,22,24)

Standard InChI Key:  CXTHKCDMAIUJEY-UHFFFAOYSA-N

Associated Targets(Human)

HepG2 196354 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 349.39Molecular Weight (Monoisotopic): 349.1426AlogP: 3.20#Rotatable Bonds: 4
Polar Surface Area: 71.53Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 2.75CX LogD: 2.75
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.79Np Likeness Score: -1.69

References

1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit.  (2023)  ECBD screening data for assay EOS300108,  [10.6019/EOS300108]

Source