Common name
2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbaldehyde
IUPAC name
2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbaldehyde
SMILES
O=CN1CCc2[nH]c(nc2-c3c1cccc3)C
Common name
2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbaldehyde
IUPAC name
2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbaldehyde
SMILES
O=CN1CCc2[nH]c(nc2-c3c1cccc3)C
INCHI
InChI=1S/C13H13N3O/c1-9-14-11-6-7-16(8-17)12-5-3-2-4-10(12)13(11)15-9/h2-5,8H,6-7H2,1H3,(H,14,15)
FORMULA
C13H13N3O
Common name
2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbaldehyde
IUPAC name
2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbaldehyde
Molecular weight
227.262
clogP
2.548
clogS
-3.378
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
48.99
Number of Rings
3
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00732 | Conivaptan |
|
Diuretics; Cardiovascular System; Vasopressin Antagonists; CYP3A4 Inhibitors; Antidiuretic Hormone Receptor Antagonists; | For the treatment of euvolemic or hypervolemic hyponatremia (e.g. the syndrome of inappropriate secretion of antidiuretic hormone, or in the setting of hypothyroidism, adrenal insufficiency, pulmonary disorders, etc.) in hospitalized patients. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1q3w_ligand.mol2 | 1q3w | 0.562814 | -8.31 | N1C(=O)Cc2c(c3c1cccc3)[nH]c1c2cc(cc1)N(=O)=O | 23 |
| 3cd0_ligand_4_11.mol2 | 3cd0 | 0.410526 | -7.51 | Cc1c([nH]c([n+]1C(C)C)C(=O)NC)c1ccc(cc1)F | 20 |
| 3cd0_ligand_2_7.mol2 | 3cd0 | 0.397661 | -6.58 | [nH+]1c(c[nH]c1C(=O)NC)c1ccc(cc1)F | 16 |
| 2iku_ligand.mol2 | 2iku | 0.395556 | -10.07 | n1c(N)c(c(CC)nc1N)c1ccc2c(c1)N([C@H](c1ccccc1)CC2)CCCOC | 32 |
| 4bfr_ligand_2_2.mol2 | 4bfr | 0.392857 | -7.96 | C(C(=O)N1[C@H](Cc2c1cccc2)C)c1nccc(=O)[nH]1 | 20 |
| 4ty6_ligand_4_56.mol2 | 4ty6 | 0.392857 | -6.86 | c1cc(ccc1)c1[nH+]c([C@H](C)NC=O)[nH]c1 | 16 |
| 3cd0_ligand_3_6.mol2 | 3cd0 | 0.391534 | -7.38 | [nH]1c(c[n+](c1C(=O)NC)C(C)C)c1ccc(cc1)F | 19 |
| 4ty6_ligand.mol2 | 4ty6 | 0.389423 | -9.64 | C1[C@@H](C(=O)N[C@H](c2nc(c[nH]2)c2ccc(cc2)C(=O)N)Cc2ccccc2)CC[C@@H](C1)C[NH3+] | 34 |
| 3cd0_ligand.mol2 | 3cd0 | 0.3875 | -9.44 | n1c(c(CC[C@H](C[C@@H](O)CC(=O)O)O)n(C(C)C)c1C(=O)NCc1ccc(F)cc1)c1ccc(cc1)F | 38 |
| 4oq3_ligand.mol2 | 4oq3 | 0.386364 | -10.21 | Clc1cc(c(cc1)C)n1c(nc(c1c1cc(ccc1)Cl)C(=O)O)c1cc(ccc1)C | 31 |
102 ,
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