ID: ALA5273972

Max Phase: Preclinical

Molecular Formula: C23H32O7

Molecular Weight: 420.50

Associated Items:

Representations

Canonical SMILES:  COc1cc(CCC(O)CCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C23H32O7/c1-25-18-11-15(12-19(26-2)22(18)29-5)7-9-17(24)10-8-16-13-20(27-3)23(30-6)21(14-16)28-4/h11-14,17,24H,7-10H2,1-6H3

Standard InChI Key:  YMLGYHRZRSONLK-UHFFFAOYSA-N

Associated Targets(Human)

HEK293 82097 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

GCIY 164 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HCT-116 91556 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

DLD-1 17511 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

A549 127892 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

ACHN 49357 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Huh-7 12904 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MCF7 126967 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

A-431 6446 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HuCCT-1 128 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

8505C 583 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

G-361 890 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

PC-3 62116 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Trypanosoma brucei 78846 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: 420.50Molecular Weight (Monoisotopic): 420.2148AlogP: 3.66#Rotatable Bonds: 12
Polar Surface Area: 75.61Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 3.51CX LogD: 3.51
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.56Np Likeness Score: 0.48

References

1. Francisco KR, Monti L, Yang W, Park H, Liu LJ, Watkins K, Amarasinghe DK, Nalli M, Roberto Polaquini C, Regasini LO, Eduardo Miller Crotti A, Silvestri R, Guidi Magalhães L, Caffrey CR..  (2023)  Structure-activity relationship of dibenzylideneacetone analogs against the neglected disease pathogen, Trypanosoma brucei.,  81  [PMID:36608774] [10.1016/j.bmcl.2023.129123]
2. Moreira J, Saraiva L, Pinto MM, Cidade H..  (2020)  Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies.,  192  [PMID:32172081] [10.1016/j.ejmech.2020.112177]

Source