ID: ALA312294

Max Phase: Preclinical

Molecular Formula: C21H24INO4

Molecular Weight: 354.43

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1ccc(Cc2c3cc(OC)c(OC)c(OC)c3cc[n+]2C)cc1.[I-]

Standard InChI:  InChI=1S/C21H24NO4.HI/c1-22-11-10-16-17(13-19(24-3)21(26-5)20(16)25-4)18(22)12-14-6-8-15(23-2)9-7-14;/h6-11,13H,12H2,1-5H3;1H/q+1;/p-1

Standard InChI Key:  YGXKLEJQANTEMR-UHFFFAOYSA-M

Associated Targets(Human)

A549 127892 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MCF7 126967 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HT-29 80576 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

SK-MEL-5 47095 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Bos taurus 956 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: 354.43Molecular Weight (Monoisotopic): 354.1700AlogP: 3.29#Rotatable Bonds: 6
Polar Surface Area: 40.80Molecular Species: NEUTRALHBA: 4HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: -1.33CX LogD: -1.33
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.64Np Likeness Score: 0.65

References

1. Cushman M, Nagarathnam D, Gopal D, He HM, Lin CM, Hamel E..  (1992)  Synthesis and evaluation of analogues of (Z)-1-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethene as potential cytotoxic and antimitotic agents.,  35  (12): [PMID:1613753] [10.1021/jm00090a021]

Source