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Compounds
ALA1186460

(3E,5E)-3,5-dibenzylidene-1-(4-(2-(diethylamino)ethoxy)benzoyl)piperidin-4-one

ID: ALA1186460

Chembl Id: CHEMBL1186460

PubChem CID: 16111905

Max Phase: Preclinical

Molecular Formula: C32H34N2O3

Molecular Weight: 494.64

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCN(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1

Standard InChI: InChI=1S/C32H34N2O3/c1-3-33(4-2)19-20-37-30-17-15-27(16-18-30)32(36)34-23-28(21-25-11-7-5-8-12-25)31(35)29(24-34)22-26-13-9-6-10-14-26/h5-18,21-22H,3-4,19-20,23-24H2,1-2H3/b28-21+,29-22+

Standard InChI Key: XNUPNZBLCDYURW-XXGIQBRXSA-N

Alternative Forms

Alternative Forms:

ALA1186460
(3E,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one;hydrochloride
Parent:

ALA1186460
(3E,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one

Associated Targets(Human)

MDA-MB-231 (73002 Activities)

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

HCC1419 (106 Activities)

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

MCF7 (126967 Activities)

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

MCF-10A (2462 Activities)

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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: 494.64	Molecular Weight (Monoisotopic): 494.2569	AlogP: 5.60	#Rotatable Bonds: 9
Polar Surface Area: 49.85	Molecular Species: BASE	HBA: 4	HBD: 0
#RO5 Violations: 1	HBA (Lipinski): 5	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 1
CX Acidic pKa:	CX Basic pKa: 9.28	CX LogP: 5.94	CX LogD: 4.06
Aromatic Rings: 3	Heavy Atoms: 37	QED Weighted: 0.36	Np Likeness Score: -0.83

References

1. Moreira J, Saraiva L, Pinto MM, Cidade H.. (2020) Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies., 192 [PMID:32172081] [10.1016/j.ejmech.2020.112177]

Source

Source(1):

Scientific Literature