(E)-4-(1-(4-(4-cyclobutylpiperazin-1-yl)phenyl)-5-hydroxy-2-phenylpent-1-enyl)phenol dihydrochloride

ID: ALA4441903

Chembl Id: CHEMBL4441903

PubChem CID: 155515404

Max Phase: Preclinical

Molecular Formula: C31H38Cl2N2O2

Molecular Weight: 468.64

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCC3)CC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C31H36N2O2.2ClH/c34-23-5-10-30(24-6-2-1-3-7-24)31(26-13-17-29(35)18-14-26)25-11-15-28(16-12-25)33-21-19-32(20-22-33)27-8-4-9-27;;/h1-3,6-7,11-18,27,34-35H,4-5,8-10,19-23H2;2*1H/b31-30+;;

Standard InChI Key:  ZSHWLWIWDHCAEQ-DGVXSHAUSA-N

Associated Targets(Human)

ESRRG Tchem Estrogen-related receptor gamma (587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ESRRA Tchem Estrogen-related receptor alpha (573 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ESRRB Tchem Estrogen-related receptor beta (173 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ESR1 Tclin Estrogen receptor alpha (17718 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

Calculated Properties

Molecular Weight: 468.64Molecular Weight (Monoisotopic): 468.2777AlogP: 5.80#Rotatable Bonds: 8
Polar Surface Area: 46.94Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.99CX Basic pKa: 8.28CX LogP: 5.59CX LogD: 5.00
Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.41Np Likeness Score: -0.28

References

1. Kim J, Song J, Ji HD, Yoo EK, Lee JE, Lee SB, Oh JM, Lee S, Hwang JS, Yoon H, Kim DS, Lee SJ, Jeong M, Lee S, Kim KH, Choi HS, Lee SW, Park KG, Lee IK, Kim SH, Hwang H, Jeon YH, Chin J, Cho SJ..  (2019)  Discovery of Potent, Selective, and Orally Bioavailable Estrogen-Related Receptor-γ Inverse Agonists To Restore the Sodium Iodide Symporter Function in Anaplastic Thyroid Cancer.,  62  (4): [PMID:30657313] [10.1021/acs.jmedchem.8b01296]

Source