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(1E,4Z,6E)-1,7-Bis(2-fluoro-4-hydroxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one

ID: ALA2323721

Chembl Id: CHEMBL2323721

PubChem CID: 71524002

Max Phase: Preclinical

Molecular Formula: C19H14F2O4

Molecular Weight: 344.31

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(/C=C(O)/C=C/c1ccc(O)cc1F)/C=C/c1ccc(O)cc1F

Standard InChI: InChI=1S/C19H14F2O4/c20-18-10-16(24)7-3-12(18)1-5-14(22)9-15(23)6-2-13-4-8-17(25)11-19(13)21/h1-11,22,24-25H/b5-1+,6-2+,14-9-

Standard InChI Key: SZQJFCMXGLJUIO-PIYPKILTSA-N

Parent:

ALA2323721
(1E,4Z,6E)-1,7-bis(2-fluoro-4-hydroxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one

RARG Tclin Retinoic acid receptor (39 Activities)

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

RXRB Tclin Retinoid X receptor (114 Activities)

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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

VDR Tclin Retinoic acid receptor RXR-alpha/Vitamin D3 receptor (15 Activities)

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

VDR Tclin Vitamin D receptor (26531 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: 344.31	Molecular Weight (Monoisotopic): 344.0860	AlogP: 4.11	#Rotatable Bonds: 5
Polar Surface Area: 77.76	Molecular Species: NEUTRAL	HBA: 4	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.87	CX Basic pKa: ┄	CX LogP: 4.36	CX LogD: 4.22
Aromatic Rings: 2	Heavy Atoms: 25	QED Weighted: 0.43	Np Likeness Score: 0.51

1. Batie S, Lee JH, Jama RA, Browder DO, Montano LA, Huynh CC, Marcus LM, Tsosie DG, Mohammed Z, Trang V, Marshall PA, Jurutka PW, Wagner CE.. (2013) Synthesis and biological evaluation of halogenated curcumin analogs as potential nuclear receptor selective agonists., 21 (3): [PMID:23276449] [10.1016/j.bmc.2012.11.033]

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