4-[2-(4-hydroxyphenyl)-1-methylpropyl]phenol

ID: ALA169114

Chembl Id: CHEMBL169114

PubChem CID: 13583299

Max Phase: Preclinical

Molecular Formula: C16H18O2

Molecular Weight: 242.32

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(c1ccc(O)cc1)C(C)c1ccc(O)cc1

Standard InChI:  InChI=1S/C16H18O2/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14/h3-12,17-18H,1-2H3

Standard InChI Key:  GDUYFVYTXYOMSJ-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ESR2 Tclin Estrogen receptor beta (9272 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ESR2 Tclin Estrogen receptor (3070 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ESR2 Estrogen receptor (627 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Esr2 Estrogen receptor (2172 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: 242.32Molecular Weight (Monoisotopic): 242.1307AlogP: 4.01#Rotatable Bonds: 3
Polar Surface Area: 40.46Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 9.94CX Basic pKa: CX LogP: 4.48CX LogD: 4.48
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.85Np Likeness Score: 0.23

References

1. Hartmann RW, Heindl A, Schwarz W, Schönenberger H..  (1984)  Ring-substituted 1,2-dialkylated 1,2-bis(hydroxyphenyl)ethanes. 3. Synthesis, estrogen receptor binding affinity, and evaluation of antiestrogenic and mammary tumor inhibiting activity of 2,2'-disubstituted butestrols and 6,6'-disubstituted metabutestrols.,  27  (7): [PMID:6330356] [10.1021/jm00373a001]
2. De Angelis M, Katzenellenbogen JA..  (2004)  Ring nitrogen-substituted non-steroidal estrogens: pyridine and pyrimidine analogs of the phenol in deoxyhexestrol experience resonance constraints on preferred ligand conformation.,  14  (23): [PMID:15501051] [10.1016/j.bmcl.2004.09.048]
3. Deye J, Elam C, Lape M, Ratliff R, Evans K, Paula S..  (2009)  Structure-based virtual screening for novel inhibitors of the sarco/endoplasmic reticulum calcium ATPase and their experimental evaluation.,  17  (3): [PMID:19117760] [10.1016/j.bmc.2008.12.010]

Source