Common name
piperazine-1,4-dicarbaldehyde
IUPAC name
piperazine-1,4-dicarbaldehyde
SMILES
O=CN1CCN(CC1)C=O
Common name
piperazine-1,4-dicarbaldehyde
IUPAC name
piperazine-1,4-dicarbaldehyde
SMILES
O=CN1CCN(CC1)C=O
INCHI
InChI=1S/C6H10N2O2/c9-5-7-1-2-8(6-10)4-3-7/h5-6H,1-4H2
FORMULA
C6H10N2O2
Common name
piperazine-1,4-dicarbaldehyde
IUPAC name
piperazine-1,4-dicarbaldehyde
Molecular weight
142.156
clogP
-0.254
clogS
0.466
Frequency
0.0007
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. |
| FDBD01658 | Olaparib |
|
Antineoplastic Agents; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP3A4 Inhibitors; Poly(ADP-ribose) Polymerase Inhibitors; | Olaparib is a poly (ADP-ribose) polymerase (PARP) inhibitor indicated as monotherapy in patients with deleterious or suspected deleterious germline BRCA mutated (as detected by an FDA-approved test) advanced ovarian cancer who have been treated with three or more prior lines of chemotherapy. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tkg_ligand_frag_1.mol2 | 4tkg | 1 | -6.30 | C(=O)N1CCN(CC1)C=O | 10 |
| 1w7g_ligand_2_40.mol2 | 1w7g | 1 | -6.14 | CC[NH+]1CCN(C=O)CC1 | 10 |
| 4qtb_ligand_frag_5.mol2 | 4qtb | 1 | -5.93 | C(=O)N1CC[NH2+]CC1 | 8 |
| 4qta_ligand_frag_5.mol2 | 4qta | 1 | -5.91 | C(=O)N1CC[NH2+]CC1 | 8 |
| 4qyy_ligand_frag_0.mol2 | 4qyy | 1 | -5.91 | N1(CC[NH2+]CC1)C=O | 8 |
| 4hbp_ligand_frag_0.mol2 | 4hbp | 1 | -5.88 | C(=O)N1CC[NH2+]CC1 | 8 |
100 ,
11
