Compound information
- Natural Products
- ZC234745
- Molecular Formula
- C21H28N6O2
- Molecular Weight
- 396.227374136 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(4-benzylpiperazine-1-carbonyl)piperazin-1-yl]-2-imidazol-1-yl-ethanone
- InChI
- InChI=1S/C21H28N6O2/c28-20(17-24-7-6-22-18-24)25-12-14-27(15-13-25)21(29)26-10-8-23(9-11-26)16-19-4-2-1-3-5-19/h1-7,18H,8-17H2
- InChI Key
- FNEMFXDHNKZWQQ-UHFFFAOYSA-N
- SMILES
- O=C(Cn1ccnc1)N1CCN(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
- Source
- ZINC000864096426
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 64.92 Å2 | LogP | 0.611 |
| LogS | -2.109 | LogD | 0.639 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.995 |
| HIA | 0.896 | F20 % | 0.049 |
| F30 % | 0.001 | Caco-2 | -4.705 |
| MDCK | -5.264 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.084 | PPB | 51.212 |
| VD | 0.756 | Fu | 0.344 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.565 |
| CYP2A6 substrate | 0.649 | CYP2B6 substrate | 0.742 |
| CYP2C19 inhibitor | 0.697 | CYP2C19 substrate | 0.545 |
| CYP2C8 substrate | 0.672 | CYP2C9 inhibitor | 0.833 |
| CYP2C9 substrate | 0.193 | CYP2D6 inhibitor | 0.78 |
| CYP2D6 substrate | 0.899 | CYP2E1 substrate | 0.376 |
| CYP3A4 inhibitor | 0.379 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.964 | CL | 3.702 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.037 | Hepatotoxicity | 0.895 |
| Mutagenicity | 0.302 | Rat Oral Acute Toxicity | 0.985 |
| FDAMDD | 0.57 | Skin Sensitization | 0.822 |
| Carcinogenicity | 0.117 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.378 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.101 | IGC50 | 2.147 |
| LC50FM | -17.046 | LC50DM | -7.91 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.434 | NR-AR-LBD | 0.262 |
| NR-AhR | 0.23 | NR-Aromatase | 0.009 |
| NR-ER | 0.314 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.08 | SR-ARE | 0.428 |
| SR-ATAD5 | 0.261 | SR-HSE | 0.319 |
| SR-MMP | 0.008 | SR-p53 | 0.065 |
Similar covalent drugs
No similar covalent drugs found for this compound.