4-(4,5,6,7-Tetrahydro-benzo[b]thiophen-7-yl)-1H-imidazole

ID: ALA286269

Chembl Id: CHEMBL286269

PubChem CID: 9837136

Max Phase: Preclinical

Molecular Formula: C11H12N2S

Molecular Weight: 204.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1nc(C2CCCc3ccsc32)c[nH]1

Standard InChI:  InChI=1S/C11H12N2S/c1-2-8-4-5-14-11(8)9(3-1)10-6-12-7-13-10/h4-7,9H,1-3H2,(H,12,13)

Standard InChI Key:  BYGZPILZIWTFRA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA286269

   4-(4,5,6,7-Tetrahydro-benzo[b]thiophen-7-yl)-1H-imidazole

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

Calculated Properties

Molecular Weight: 204.30

Molecular Weight (Monoisotopic): 204.0721

AlogP: 2.94

#Rotatable Bonds: 1

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.86

CX Basic pKa: 6.50

CX LogP: 2.77

CX LogD: 2.72

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.76

Np Likeness Score: -0.70

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

Source(1):

• Scientific Literature