ID: ALA4458105

Max Phase: Preclinical

Molecular Formula: C20H22N2O3

Molecular Weight: 338.41

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)/C=C/c2nc(C)c(C)nc2C)cc1OC

Standard InChI:  InChI=1S/C20H22N2O3/c1-13-14(2)22-18(15(3)21-13)10-9-17(23)8-6-16-7-11-19(24-4)20(12-16)25-5/h6-12H,1-5H3/b8-6+,10-9+

Standard InChI Key:  YOCGGLQIEICLAY-QGHYKFKQSA-N

Associated Targets(Human)

Thioredoxin reductase 269 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

A549/CDDP 63 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

A549 127892 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: 338.41Molecular Weight (Monoisotopic): 338.1630AlogP: 3.71#Rotatable Bonds: 6
Polar Surface Area: 61.31Molecular Species: NEUTRALHBA: 5HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 1.94CX LogP: 2.70CX LogD: 2.70
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.75Np Likeness Score: 0.05

References

1. Ai Y, Zhu B, Ren C, Kang F, Li J, Huang Z, Lai Y, Peng S, Ding K, Tian J, Zhang Y..  (2016)  Discovery of New Monocarbonyl Ligustrazine-Curcumin Hybrids for Intervention of Drug-Sensitive and Drug-Resistant Lung Cancer.,  59  (5): [PMID:26891099] [10.1021/acs.jmedchem.5b01203]

Source