1-(3-Fluoro-pyridin-2-yl)-piperazine

ID: ALA48833

Chembl Id: CHEMBL48833

Cas Number: 85386-84-1

PubChem CID: 134987

Max Phase: Preclinical

Molecular Formula: C9H12FN3

Molecular Weight: 181.21

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Fc1cccnc1N1CCNCC1

Standard InChI:  InChI=1S/C9H12FN3/c10-8-2-1-3-12-9(8)13-6-4-11-5-7-13/h1-3,11H,4-7H2

Standard InChI Key:  HPYRNHPSWLCJKD-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

ADRA2A Alpha-2a adrenergic receptor (162 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADRA1A Alpha-1a adrenergic receptor (303 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adra2c Adrenergic receptor alpha-2 (3313 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adra1b Adrenergic receptor alpha-1 (5652 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADRA2A Cerebral cortex alpha adrenergic receptor (44 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adra1b Adrenergic receptor alpha (950 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Acinetobacter baumannii (41033 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 181.21Molecular Weight (Monoisotopic): 181.1015AlogP: 0.63#Rotatable Bonds: 1
Polar Surface Area: 28.16Molecular Species: BASEHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.71CX LogP: 1.06CX LogD: -0.27
Aromatic Rings: 1Heavy Atoms: 13QED Weighted: 0.69Np Likeness Score: -1.67

References

1. Saari WS, Halczenko W, King SW, Huff JR, Guare JP, Hunt CA, Randall WC, Anderson PS, Lotti VJ, Taylor DA..  (1983)  Pyridinylpiperazines, a new class of selective alpha 2-adrenoceptor antagonists.,  26  (12): [PMID:6139479] [10.1021/jm00366a007]
2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Small Polar Library,  [10.6019/CHEMBL4513160]
3. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]