Compound information
- Natural Products
- ZC544107
- Molecular Formula
- C20H25N5O2S
- Molecular Weight
- 399.17289604 g/mol
- Structure
-
- IUPAC Name
- [4-(4-benzylpiperazine-1-carbonyl)piperazin-1-yl]-isothiazol-3-yl-methanone
- InChI
- InChI=1S/C20H25N5O2S/c26-19(18-6-15-28-21-18)23-11-13-25(14-12-23)20(27)24-9-7-22(8-10-24)16-17-4-2-1-3-5-17/h1-6,15H,7-14,16H2
- InChI Key
- DLKWNTHQLLNGDH-UHFFFAOYSA-N
- SMILES
- O=C(c1ccsn1)N1CCN(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
- Source
- ZINC000864096733
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 59.99 Å2 | LogP | 1.347 |
| LogS | -2.594 | LogD | 1.722 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.984 |
| HIA | 0.959 | F20 % | 0.001 |
| F30 % | 0.0 | Caco-2 | -4.54 |
| MDCK | -4.859 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.036 | PPB | 53.467 |
| VD | 0.801 | Fu | 1.0 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.592 |
| CYP2A6 substrate | 0.504 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.748 | CYP2C19 substrate | 0.586 |
| CYP2C8 substrate | 0.6 | CYP2C9 inhibitor | 0.457 |
| CYP2C9 substrate | 0.212 | CYP2D6 inhibitor | 0.414 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.47 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.762 | CL | 2.832 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.036 | Hepatotoxicity | 0.759 |
| Mutagenicity | 0.073 | Rat Oral Acute Toxicity | 0.988 |
| FDAMDD | 0.535 | Skin Sensitization | 0.638 |
| Carcinogenicity | 0.621 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.04 | Respiratory Toxicity | 0.753 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.095 | IGC50 | 2.212 |
| LC50FM | -13.563 | LC50DM | -11.239 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.487 | NR-AR-LBD | 0.259 |
| NR-AhR | 0.22 | NR-Aromatase | 0.01 |
| NR-ER | 0.335 | NR-ER-LBD | 0.365 |
| NR-PPAR-gamma | 0.092 | SR-ARE | 0.596 |
| SR-ATAD5 | 0.382 | SR-HSE | 0.51 |
| SR-MMP | 0.008 | SR-p53 | 0.057 |
Similar covalent drugs
No similar covalent drugs found for this compound.