(E)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-(3-chloro-4,5-dihydroxyphenyl)acrylate

ID: ALA3327348

Chembl Id: CHEMBL3327348

PubChem CID: 118712236

Max Phase: Preclinical

Molecular Formula: C19H23ClO4

Molecular Weight: 350.84

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1(C)C2CCC1(C)C(OC(=O)/C=C/c1cc(O)c(O)c(Cl)c1)C2

Standard InChI:  InChI=1S/C19H23ClO4/c1-18(2)12-6-7-19(18,3)15(10-12)24-16(22)5-4-11-8-13(20)17(23)14(21)9-11/h4-5,8-9,12,15,21,23H,6-7,10H2,1-3H3/b5-4+

Standard InChI Key:  SJCXFZWGGNCCPI-SNAWJCMRSA-N

Alternative Forms

  1. Parent:

    ALA3327348

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Associated Targets(Human)

SiHa (2051 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BeWo (124 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 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

Calculated Properties

Molecular Weight: 350.84Molecular Weight (Monoisotopic): 350.1285AlogP: 4.52#Rotatable Bonds: 3
Polar Surface Area: 66.76Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 8.03CX Basic pKa: CX LogP: 5.02CX LogD: 4.93
Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.48Np Likeness Score: 1.60

References

1. Chen HZ, Chen YB, Lv YP, Zeng F, Zhang J, Zhou YL, Li HB, Chen LF, Zhou BJ, Gao JR, Xia CN..  (2014)  Synthesis and antitumor activity of feruloyl and caffeoyl derivatives.,  24  (18): [PMID:25160837] [10.1016/j.bmcl.2014.08.024]

Source