4-(4-Bromo-thiophen-2-ylmethyl)-1H-imidazole hydrochloride

ID: ALA1203852

Chembl Id: CHEMBL1203852

PubChem CID: 10824121

Max Phase: Preclinical

Molecular Formula: C8H8BrClN2S

Molecular Weight: 243.13

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Brc1csc(Cc2c[nH]cn2)c1.Cl

Standard InChI:  InChI=1S/C8H7BrN2S.ClH/c9-6-1-8(12-4-6)2-7-3-10-5-11-7;/h1,3-5H,2H2,(H,10,11);1H

Standard InChI Key:  QANSZURCNUYTNN-UHFFFAOYSA-N

Associated Targets(non-human)

Adra2c Alpha-2c adrenergic receptor (9 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 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: 243.13Molecular Weight (Monoisotopic): 241.9513AlogP: 2.82#Rotatable Bonds: 2
Polar Surface Area: 28.68Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.59CX LogP: 2.50CX LogD: 2.45
Aromatic Rings: 2Heavy Atoms: 12QED Weighted: 0.86Np Likeness Score: -1.32

References

1. Boyd RE, Press JB, Rasmussen CR, Raffa RB, Codd EE, Connelly CD, Li QS, Martinez RP, Lewis MA, Almond HR, Reitz AB..  (2001)  Alpha(2) adrenoceptor agonists as potential analgesic agents. 3. Imidazolylmethylthiophenes.,  44  (6): [PMID:11300868] [10.1021/jm0003891]

Source