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Compounds
ALA23698

4-[2-(2-Dimethylamino-ethoxy)-6-phenyl-8,9-dihydro-7H-benzocyclohepten-5-yl]-phenol

ID: ALA23698

Chembl Id: CHEMBL23698

PubChem CID: 14065243

Max Phase: Preclinical

Molecular Formula: C27H29NO2

Molecular Weight: 399.53

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(C)CCOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O)cc1

Standard InChI: InChI=1S/C27H29NO2/c1-28(2)17-18-30-24-15-16-26-22(19-24)9-6-10-25(20-7-4-3-5-8-20)27(26)21-11-13-23(29)14-12-21/h3-5,7-8,11-16,19,29H,6,9-10,17-18H2,1-2H3

Standard InChI Key: XILXHFIVXUTXFG-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA23698
4-[2-[2-(dimethylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol

Associated Targets(Human)

ESR2 Tclin Estrogen receptor (3070 Activities)

Discover Target: ESR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MCF7 (126967 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

ESR2 Estrogen receptor (627 Activities)

Discover Target: ESR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Esr1 Estrogen receptor alpha (180 Activities)

Discover Target: Esr1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 399.53	Molecular Weight (Monoisotopic): 399.2198	AlogP: 5.63	#Rotatable Bonds: 6
Polar Surface Area: 32.70	Molecular Species: BASE	HBA: 3	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.45	CX Basic pKa: 8.67	CX LogP: 5.74	CX LogD: 4.71
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.58	Np Likeness Score: -0.03

References

1. McCague R, Leclercq G, Jordan VC.. (1988) Nonisomerizable analogues of (Z)- and (E)-4-hydroxytamoxifen. Synthesis and endocrinological properties of substituted diphenylbenzocycloheptenes., 31 (7): [PMID:3385723] [10.1021/jm00402a005]
2. McCague R, Leclercq G, Jordan VC.. (1988) Nonisomerizable analogues of (Z)- and (E)-4-hydroxytamoxifen. Synthesis and endocrinological properties of substituted diphenylbenzocycloheptenes., 31 (7): [PMID:3385723] [10.1021/jm00402a005]
3. Maximov PY, Fernandes DJ, McDaniel RE, Myers CB, Curpan RF, Jordan VC.. (2014) Influence of the length and positioning of the antiestrogenic side chain of endoxifen and 4-hydroxytamoxifen on gene activation and growth of estrogen receptor positive cancer cells., 57 (11): [PMID:24805199] [10.1021/jm500569h]

Source

Source(1):

Scientific Literature