ID: ALA4862728

Max Phase: Preclinical

Molecular Formula: C19H21N3O4

Molecular Weight: 355.39

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  COc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C19H21N3O4/c1-22-8-7-12-9-13(5-6-15(12)22)20-19(23)21-14-10-16(24-2)18(26-4)17(11-14)25-3/h5-11H,1-4H3,(H2,20,21,23)

Standard InChI Key:  DZNLUKNDHXULJF-UHFFFAOYSA-N

Associated Targets(Human)

Daoy 570 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

ONS-76 191 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: 355.39Molecular Weight (Monoisotopic): 355.1532AlogP: 3.85#Rotatable Bonds: 5
Polar Surface Area: 73.75Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.37CX Basic pKa: CX LogP: 2.97CX LogD: 2.97
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.73Np Likeness Score: -1.04

References

1. Lawson C, Ahmed Alta TB, Moschou G, Skamnaki V, Solovou TGA, Topham C, Hayes J, Snape TJ..  (2021)  Novel diarylamides and diarylureas with N-substitution dependent activity against medulloblastoma.,  225  [PMID:34391032] [10.1016/j.ejmech.2021.113751]

Source