Common name
3,4-dihydro-1H-isoquinoline-2-carbaldehyde
IUPAC name
3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILES
O=CN1CCc2c(cccc2)C1
Common name
3,4-dihydro-1H-isoquinoline-2-carbaldehyde
IUPAC name
3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILES
O=CN1CCc2c(cccc2)C1
INCHI
InChI=1S/C10H11NO/c12-8-11-6-5-9-3-1-2-4-10(9)7-11/h1-4,8H,5-7H2
FORMULA
C10H11NO
Common name
3,4-dihydro-1H-isoquinoline-2-carbaldehyde
IUPAC name
3,4-dihydro-1H-isoquinoline-2-carbaldehyde
Molecular weight
161.200
clogP
1.996
clogS
-1.896
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
20.31
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01381 | Icatibant |
|
Anti-Inflammatory Agents, Non-Steroidal; Adrenergic beta-Antagonists; Blood and Blood Forming Organs; Drugs Used in Hereditary Angioedema; Bradykinin B2 Receptor Antagonists; | Approved for use in acute attacks of hereditary angioedema (HAE). Investigated for use/treatment in angioedema, liver disease, and burns and burn infections. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2f6z_ligand_frag_1.mol2 | 2f6z | 1 | -6.93 | C1N(Cc2ccccc2C1)C=O | 12 |
| 2f71_ligand_frag_1.mol2 | 2f71 | 1 | -6.91 | c1ccc2c(c1)CN(CC2)C=O | 12 |
| 2buc_ligand_frag_4.mol2 | 2buc | 1 | -6.52 | C(=O)N1Cc2ccccc2CC1 | 12 |
| 2w3l_ligand_frag_4.mol2 | 2w3l | 1 | -6.40 | C(=O)N1Cc2ccccc2CC1 | 12 |
| 4l7c_ligand_frag_2.mol2 | 4l7c | 1 | -6.33 | O=CN1CCc2c(cccc2)C1 | 12 |
| 4n1b_ligand_frag_1.mol2 | 4n1b | 1 | -6.32 | C(=O)N1CCc2c(cccc2)C1 | 12 |
| 4z1n_ligand_frag_0.mol2 | 4z1n | 1 | -6.31 | c1c2CN(C=O)CCc2ccc1 | 12 |
| 4l7b_ligand_frag_1.mol2 | 4l7b | 1 | -6.29 | c1ccc2c(c1)CCN(C=O)C2 | 12 |
| 4z1j_ligand_frag_0.mol2 | 4z1j | 1 | -6.29 | c1c2CN(C=O)CCc2ccc1 | 12 |
103 ,
11
