Common name
1,2,3,4-tetrahydroisoquinoline
IUPAC name
1,2,3,4-tetrahydroisoquinoline
SMILES
N1CCc2c(cccc2)C1
Common name
1,2,3,4-tetrahydroisoquinoline
IUPAC name
1,2,3,4-tetrahydroisoquinoline
SMILES
N1CCc2c(cccc2)C1
INCHI
InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
FORMULA
C9H11N
Common name
1,2,3,4-tetrahydroisoquinoline
IUPAC name
1,2,3,4-tetrahydroisoquinoline
Molecular weight
133.190
clogP
2.523
clogS
-2.639
Frequency
0.0003
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
12.03
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01325 | Debrisoquin |
|
Antihypertensive Agents; Adrenergic Agents; Sympatholytics; Cardiovascular System; Guanidine Derivatives; Antiadrenergic Agents, Peripherally Acting; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the treatment of moderate and severe hypertension, either alone or as an adjunct, and for the treatment of renal hypertension. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1hnn_ligand_frag_0.mol2 | 1hnn | 1 | -7.48 | c1cccc2c1CC[NH2+]C2 | 10 |
| 2g71_ligand_frag_0.mol2 | 2g71 | 1 | -7.43 | c1c2C[NH2+]CCc2ccc1 | 10 |
| 2g8n_ligand_frag_1.mol2 | 2g8n | 1 | -7.40 | C1[NH2+]Cc2ccccc2C1 | 10 |
| 2onz_ligand_frag_0.mol2 | 2onz | 1 | -7.40 | C1C[NH2+]Cc2ccccc12 | 10 |
| 2opb_ligand_frag_1.mol2 | 2opb | 1 | -7.39 | c1cc2C[NH2+]CCc2cc1 | 10 |
| 2obf_ligand_frag_1.mol2 | 2obf | 1 | -7.37 | C1[NH2+]Cc2ccccc2C1 | 10 |
| 2ony_ligand_frag_0.mol2 | 2ony | 1 | -7.36 | C1C[NH2+]Cc2ccccc12 | 10 |
| 2g72_ligand_frag_1.mol2 | 2g72 | 1 | -7.32 | c1cc2C[NH2+]CCc2cc1 | 10 |
| 3k3i_ligand_frag_0.mol2 | 3k3i | 1 | -7.30 | [NH2+]1CCc2c(cccc2)C1 | 10 |
| 3dpe_ligand_frag_1.mol2 | 3dpe | 1 | -7.17 | [NH2+]1CCc2c(C1)cccc2 | 10 |
101 ,
11
