ID: ALA5275327

Max Phase: Preclinical

Molecular Formula: C22H19NO3

Molecular Weight: 345.40

Associated Items:

Representations

Canonical SMILES:  COc1cc(/C(C#N)=C/c2ccc3ccccc3c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C22H19NO3/c1-24-20-12-18(13-21(25-2)22(20)26-3)19(14-23)11-15-8-9-16-6-4-5-7-17(16)10-15/h4-13H,1-3H3/b19-11+

Standard InChI Key:  WWIZRUANIIQQHU-YBFXNURJSA-N

Associated Targets(Human)

COLO 205 50209 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

SF-539 44845 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MDA-MB-435 38290 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MV4-11 7307 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

SK-MEL-5 47095 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: 345.40Molecular Weight (Monoisotopic): 345.1365AlogP: 4.93#Rotatable Bonds: 5
Polar Surface Area: 51.48Molecular Species: NEUTRALHBA: 4HBD: 0
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 4.55CX LogD: 4.55
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.49Np Likeness Score: -0.44

References

1. Ahmadi R, Ebrahimzadeh MA..  (2020)  Resveratrol - A comprehensive review of recent advances in anticancer drug design and development.,  200  [PMID:32485531] [10.1016/j.ejmech.2020.112356]

Source