Compound information
- Natural Products
- ZC514355
- Molecular Formula
- C19H28N4O2
- Molecular Weight
- 344.221226136 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(4-benzylpiperazine-1-carbonyl)piperazin-1-yl]propan-1-one
- InChI
- InChI=1S/C19H28N4O2/c1-2-18(24)21-12-14-23(15-13-21)19(25)22-10-8-20(9-11-22)16-17-6-4-3-5-7-17/h3-7H,2,8-16H2,1H3
- InChI Key
- GHLVTAMLLILRFQ-UHFFFAOYSA-N
- SMILES
- CCC(=O)N1CCN(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
- Source
- ZINC000585139335
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 47.1 Å2 | LogP | 1.101 |
| LogS | -2.384 | LogD | 0.945 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.998 |
| HIA | 0.544 | F20 % | 0.045 |
| F30 % | 0.001 | Caco-2 | -4.682 |
| MDCK | -4.987 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.941 | PPB | 63.702 |
| VD | 0.76 | Fu | 0.486 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.556 |
| CYP2A6 substrate | 0.667 | CYP2B6 substrate | 0.77 |
| CYP2C19 inhibitor | 0.542 | CYP2C19 substrate | 0.698 |
| CYP2C8 substrate | 0.561 | CYP2C9 inhibitor | 0.202 |
| CYP2C9 substrate | 0.126 | CYP2D6 inhibitor | 0.082 |
| CYP2D6 substrate | 0.688 | CYP2E1 substrate | 0.554 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.85 | CL | 2.682 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.847 |
| Mutagenicity | 0.22 | Rat Oral Acute Toxicity | 0.981 |
| FDAMDD | 0.492 | Skin Sensitization | 0.631 |
| Carcinogenicity | 0.091 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.131 | Respiratory Toxicity | 0.59 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.069 | IGC50 | 1.96 |
| LC50FM | -10.478 | LC50DM | -7.408 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.553 | NR-AR-LBD | 0.257 |
| NR-AhR | 0.072 | NR-Aromatase | 0.013 |
| NR-ER | 0.311 | NR-ER-LBD | 0.312 |
| NR-PPAR-gamma | 0.082 | SR-ARE | 0.321 |
| SR-ATAD5 | 0.293 | SR-HSE | 0.119 |
| SR-MMP | 0.007 | SR-p53 | 0.07 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.