ID: ALA2311989

Max Phase: Preclinical

Molecular Formula: C21H26N2O3S

Molecular Weight: 386.52

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CN(C)CCOc1ccc2sc3ccc(OCCN(C)C)cc3c(=O)c2c1

Standard InChI:  InChI=1S/C21H26N2O3S/c1-22(2)9-11-25-15-5-7-19-17(13-15)21(24)18-14-16(6-8-20(18)27-19)26-12-10-23(3)4/h5-8,13-14H,9-12H2,1-4H3

Standard InChI Key:  ITLRLSAASCYNJV-UHFFFAOYSA-N

Associated Targets(Human)

Endoribonuclease Dicer 19 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: 386.52Molecular Weight (Monoisotopic): 386.1664AlogP: 3.30#Rotatable Bonds: 8
Polar Surface Area: 42.01Molecular Species: NEUTRALHBA: 6HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 8.33CX LogP: 3.37CX LogD: 1.92
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.56Np Likeness Score: -0.73

References

1. Murata A, Fukuzumi T, Umemoto S, Nakatani K..  (2013)  Xanthone derivatives as potential inhibitors of miRNA processing by human Dicer: targeting secondary structures of pre-miRNA by small molecules.,  23  (1): [PMID:23164709] [10.1016/j.bmcl.2012.10.108]

Source