4-(4,5-Dihydro-benzo[b]thiophen-7-yl)-1H-imidazole

ID: ALA30955

Chembl Id: CHEMBL30955

PubChem CID: 9837106

Max Phase: Preclinical

Molecular Formula: C11H10N2S

Molecular Weight: 202.28

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C1=C(c2c[nH]cn2)c2sccc2CC1

Standard InChI:  InChI=1S/C11H10N2S/c1-2-8-4-5-14-11(8)9(3-1)10-6-12-7-13-10/h3-7H,1-2H2,(H,12,13)

Standard InChI Key:  VXOQWXOKZCWYOS-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Adra2a Alpha-2a adrenergic receptor (204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adra1b Adrenergic receptor alpha-1 (5652 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adra2b Alpha-2b adrenergic receptor (94 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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

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: 202.28Molecular Weight (Monoisotopic): 202.0565AlogP: 2.85#Rotatable Bonds: 1
Polar Surface Area: 28.68Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.29CX Basic pKa: 5.88CX LogP: 2.76CX LogD: 2.75
Aromatic Rings: 2Heavy Atoms: 14QED Weighted: 0.76Np Likeness Score: -0.30

References

1. Ross TM, Jetter MC, McDonnell ME, Boyd RE, Connelly CD, Martinez RP, Lewis MA, Codd EE, Raffa RB, Reitz AB..  (2000)  Alpha(2) adrenoceptor agonists as potential analgesic agents. 2. Discovery of 4-(4-imidazo)-1,3-dimethyl-6,7-dihydro-thianaphthene as a high-affinity ligand for the alpha(2D) adrenergic receptor.,  43  (7): [PMID:10753480] [10.1021/jm000128r]
2. Ross TM, Jetter MC, McDonnell ME, Boyd RE, Connelly CD, Martinez RP, Lewis MA, Codd EE, Raffa RB, Reitz AB..  (2000)  alpha(2) Adrenoceptor agonists as potential analgesic agents. 2. Discovery of 4-(4-Imidazo)-1,3-dimethyl-6,7-dihydrothianaphthene [corrected] as a high-affinity ligand for the alpha(2D) adrenergic receptor.,  43  (5): [PMID:10715142] [10.1021/jm990569e]

Source