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4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4flurophenyl)4-oxobutan-1-one

ID: ALA3318852

Chembl Id: CHEMBL3318852

Cas Number: 34104-51-3

PubChem CID: 21559988

Max Phase: Preclinical

Molecular Formula: C21H21ClFNO3

Molecular Weight: 389.85

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(CCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1

Standard InChI: InChI=1S/C21H21ClFNO3/c22-17-5-3-16(4-6-17)21(27)11-13-24(14-12-21)20(26)10-9-19(25)15-1-7-18(23)8-2-15/h1-8,27H,9-14H2

Standard InChI Key: CPIWUAZRERXKBW-UHFFFAOYSA-N

Parent:

ALA3318852
1-[beta-(p-Fluorobenzoyl)propionyl]-4-(p-chlorophenyl)-4-hydroxypiperidine

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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

DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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

DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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

DRD1 Dopamine D1 receptor (376 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: 389.85	Molecular Weight (Monoisotopic): 389.1194	AlogP: 3.95	#Rotatable Bonds: 5
Polar Surface Area: 57.61	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.96	CX Basic pKa: ┄	CX LogP: 2.71	CX LogD: 2.71
Aromatic Rings: 2	Heavy Atoms: 27	QED Weighted: 0.79	Np Likeness Score: -1.07

1. Salama I, Löber S, Hübner H, Gmeiner P.. (2014) Synthesis and binding profile of haloperidol-based bivalent ligands targeting dopamine D(2)-like receptors., 24 (16): [PMID:25047579] [10.1016/j.bmcl.2014.06.079]

Source(1):