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1,5-diphenyl-2(E)-penten-1-one

ID: ALA2375494

Chembl Id: CHEMBL2375494

Cas Number: 134273-12-4

PubChem CID: 10879121

Max Phase: Preclinical

Molecular Formula: C17H16O

Molecular Weight: 236.31

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(/C=C/CCc1ccccc1)c1ccccc1

Standard InChI: InChI=1S/C17H16O/c18-17(16-12-5-2-6-13-16)14-8-7-11-15-9-3-1-4-10-15/h1-6,8-10,12-14H,7,11H2/b14-8+

Standard InChI Key: WSCWRSSILDQLBE-RIYZIHGNSA-N

GPR52 Tchem Probable G-protein coupled receptor 52 (435 Activities)

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

Human immunodeficiency virus 1 (70413 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: 236.31	Molecular Weight (Monoisotopic): 236.1201	AlogP: 4.06	#Rotatable Bonds: 5
Polar Surface Area: 17.07	Molecular Species: ┄	HBA: 1	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 1	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.70	CX LogD: 4.70
Aromatic Rings: 2	Heavy Atoms: 18	QED Weighted: 0.56	Np Likeness Score: 0.42

1. Asada Y, Sukemori A, Watanabe T, Malla KJ, Yoshikawa T, Li W, Kuang X, Koike K, Chen CH, Akiyama T, Qian K, Nakagawa-Goto K, Morris-Natschke SL, Lu Y, Lee KH.. (2013) Isolation, structure determination, and anti-HIV evaluation of tigliane-type diterpenes and biflavonoid from Stellera chamaejasme., 76 (5): [PMID:23611151] [10.1021/np300815t]
2. Wang C,Zhang YF,Guo S,Zhao Q,Zeng Y,Xie Z,Xie X,Lu B,Hu Y. (2021) GPR52 Antagonist Reduces Huntingtin Levels and Ameliorates Huntington's Disease-Related Phenotypes., 64 (2.0): [PMID:33185430] [10.1021/acs.jmedchem.0c01133]
3. Komatsu H. (2021) Discovery of the First Druggable GPR52 Antagonist to Treat Huntington's Disease., 64 (2.0): [PMID:33443413] [10.1021/acs.jmedchem.0c02235]
4. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799]

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