2-Benzhydryl-but-3-enoic acid 2-diethylamino-ethyl ester

Names and Identifiers

Canonical SMILES: C=CC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1

Standard InChI: InChI=1S/C22H27NO2/c1-4-22(19-13-9-7-10-14-19,20-15-11-8-12-16-20)21(24)25-18-17-23(5-2)6-3/h4,7-16H,1,5-6,17-18H2,2-3H3

Standard InChI Key: BWMNJERHCXLIJT-UHFFFAOYSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA27392
2-(Diethylamino)ethyl 2,2-diphenylbut-3-enoate

Associated Targets(Human)

EBP Tchem Anti-estrogen binding site (AEBS) (124 Activities)

Discover Target: EBP

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: 337.46	Molecular Weight (Monoisotopic): 337.2042	AlogP: 4.04	#Rotatable Bonds: 9
Polar Surface Area: 29.54	Molecular Species: BASE	HBA: 3	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.96	CX LogP: 4.86	CX LogD: 3.29
Aromatic Rings: 2	Heavy Atoms: 25	QED Weighted: 0.51	Np Likeness Score: -0.45

References

1. Teo CC, Kon OL, Sim KY, Ng SC.. (1992) Synthesis of 2-(p-chlorobenzyl)-3-aryl-6-methoxybenzofurans as selective ligands for antiestrogen-binding sites. Effects on cell proliferation and cholesterol synthesis., 35 (8): [PMID:1573630] [10.1021/jm00086a002]

Source

Source(1):

Scientific Literature