Common name
4-acetylpiperazine-1-carbaldehyde
IUPAC name
4-acetylpiperazine-1-carbaldehyde
SMILES
CC(=O)N1CCN(CC1)C=O
Common name
4-acetylpiperazine-1-carbaldehyde
IUPAC name
4-acetylpiperazine-1-carbaldehyde
SMILES
CC(=O)N1CCN(CC1)C=O
INCHI
InChI=1S/C7H12N2O2/c1-7(11)9-4-2-8(6-10)3-5-9/h6H,2-5H2,1H3
FORMULA
C7H12N2O2
Common name
4-acetylpiperazine-1-carbaldehyde
IUPAC name
4-acetylpiperazine-1-carbaldehyde
Molecular weight
156.182
clogP
-0.111
clogS
0.068
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
40.62
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00124 | Pipobroman |
|
Antineoplastic Agents; Antineoplastic Agents, Alkylating; Alkylating Agents; Antineoplastic and Immunomodulating Agents; | For the treatment of polycythaemia vera and refractory chronic myeloid leukaemia. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1w7g_ligand_3_94.mol2 | 1w7g | 1 | -6.34 | CC[NH+]1CCN(C(=O)C)CC1 | 11 |
| 4qtb_ligand_1_4.mol2 | 4qtb | 1 | -6.24 | C(=O)(N1CC[NH2+]CC1)C | 9 |
| 4qta_ligand_1_4.mol2 | 4qta | 1 | -6.21 | CC(=O)N1CC[NH2+]CC1 | 9 |
| 4qyy_ligand_1_5.mol2 | 4qyy | 1 | -6.21 | CC(=O)N1CC[NH2+]CC1 | 9 |
| 4wpf_ligand_frag_1.mol2 | 4wpf | 1 | -6.05 | C1C[NH2+]CCN1C(=O)C | 9 |
| 4o9s_ligand_1_2.mol2 | 4o9s | 1 | -6.00 | C(=O)(N1CC[NH2+]CC1)C | 9 |
| 1w7g_ligand_2_21.mol2 | 1w7g | 1 | -5.99 | CC(=O)N1CC[NH+](CC1)C | 10 |
| 4loy_ligand_1_2.mol2 | 4loy | 1 | -5.96 | CC(=O)N1CC[NH+](CC1)C | 10 |
435 ,
44
