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Compounds
ALA43297

4-Fluoro-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-methyl-N-pyridin-2-yl-benzamide

ID: ALA43297

Chembl Id: CHEMBL43297

PubChem CID: 10623356

Max Phase: Preclinical

Molecular Formula: C26H29FN4O2

Molecular Weight: 448.54

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1

Standard InChI: InChI=1S/C26H29FN4O2/c1-20-19-21(10-11-22(20)27)26(32)31(25-9-5-6-12-28-25)18-15-29-13-16-30(17-14-29)23-7-3-4-8-24(23)33-2/h3-12,19H,13-18H2,1-2H3

Standard InChI Key: MWCWNEWLVWIYOH-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA43297
4-Fluoro-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-methyl-N-pyridin-2-yl-benzamide
Alternative Forms:

ALA43297
4-(18F)fluoranyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-N-pyridin-2-ylbenzamide

Associated Targets(Human)

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

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

ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

Discover Target: ADRA1A

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

Associated Targets(non-human)

Htr1d Serotonin 1d (5-HT1d) receptor (46 Activities)

Discover Target: Htr1d

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

Rattus norvegicus (775804 Activities)

Explore this target

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: 448.54	Molecular Weight (Monoisotopic): 448.2275	AlogP: 4.01	#Rotatable Bonds: 7
Polar Surface Area: 48.91	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 6.66	CX LogP: 4.56	CX LogD: 4.49
Aromatic Rings: 3	Heavy Atoms: 33	QED Weighted: 0.55	Np Likeness Score: -2.02

References

1. Lang L, Jagoda E, Schmall B, Vuong BK, Adams HR, Nelson DL, Carson RE, Eckelman WC.. (1999) Development of fluorine-18-labeled 5-HT1A antagonists., 42 (9): [PMID:10229627] [10.1021/jm980456f]
2. Fu H, Rong J, Chen Z, Zhou J, Collier T, Liang SH.. (2022) Positron Emission Tomography (PET) Imaging Tracers for Serotonin Receptors., 65 (16.0): [PMID:35939391] [10.1021/acs.jmedchem.2c00633]

Source

Source(1):

Scientific Literature