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(E)-3-(4-Methoxyphenyl)-1-(4-(4-methylbenzoyl)piperazin-1-yl)-prop-2-en-1-one

ID: ALA3262887

Chembl Id: CHEMBL3262887

PubChem CID: 39572558

Max Phase: Preclinical

Molecular Formula: C22H24N2O3

Molecular Weight: 364.44

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1

Standard InChI: InChI=1S/C22H24N2O3/c1-17-3-8-19(9-4-17)22(26)24-15-13-23(14-16-24)21(25)12-7-18-5-10-20(27-2)11-6-18/h3-12H,13-16H2,1-2H3/b12-7+

Standard InChI Key: ZOFQKWPYOSTVOH-KPKJPENVSA-N

Parent:

ALA3262887
(E)-3-(4-methoxyphenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one

GPR183 Tchem G-protein coupled receptor 183 (149 Activities)

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

Liver (8163 Activities)

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

Gpr183 G-protein coupled receptor 183 (50 Activities)

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

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

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

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

Molecular Weight: 364.44	Molecular Weight (Monoisotopic): 364.1787	AlogP: 3.00	#Rotatable Bonds: 4
Polar Surface Area: 49.85	Molecular Species: NEUTRAL	HBA: 3	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.06	CX LogD: 3.06
Aromatic Rings: 2	Heavy Atoms: 27	QED Weighted: 0.78	Np Likeness Score: -0.76

1. Gessier F, Preuss I, Yin H, Rosenkilde MM, Laurent S, Endres R, Chen YA, Marsilje TH, Seuwen K, Nguyen DG, Sailer AW.. (2014) Identification and characterization of small molecule modulators of the Epstein-Barr virus-induced gene 2 (EBI2) receptor., 57 (8): [PMID:24678947] [10.1021/jm4019355]

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