Compound information
- Natural Products
- ZC230627
- Molecular Formula
- C17H27N5O3S
- Molecular Weight
- 381.183460724 g/mol
- Structure
-
- IUPAC Name
- 4-(4-benzylpiperazine-1-carbonyl)-N-methyl-piperazine-1-sulfonamide
- InChI
- InChI=1S/C17H27N5O3S/c1-18-26(24,25)22-13-11-21(12-14-22)17(23)20-9-7-19(8-10-20)15-16-5-3-2-4-6-16/h2-6,18H,7-15H2,1H3
- InChI Key
- QPCYSRWWBKQVMY-UHFFFAOYSA-N
- SMILES
- CNS(=O)(=O)N1CCN(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
- Source
- ZINC000585139380
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 76.2 Å2 | LogP | 0.896 |
| LogS | -2.088 | LogD | 0.912 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 1.0 |
| HIA | 0.882 | F20 % | 0.003 |
| F30 % | 0.0 | Caco-2 | -4.658 |
| MDCK | -5.54 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 33.472 |
| VD | 0.659 | Fu | 0.143 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.592 |
| CYP2A6 substrate | 0.741 | CYP2B6 substrate | 0.767 |
| CYP2C19 inhibitor | 0.085 | CYP2C19 substrate | 0.724 |
| CYP2C8 substrate | 0.556 | CYP2C9 inhibitor | 0.158 |
| CYP2C9 substrate | 0.794 | CYP2D6 inhibitor | 0.083 |
| CYP2D6 substrate | 0.915 | CYP2E1 substrate | 0.469 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.692 | CL | 3.798 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.921 |
| Mutagenicity | 0.822 | Rat Oral Acute Toxicity | 0.964 |
| FDAMDD | 0.39 | Skin Sensitization | 0.892 |
| Carcinogenicity | 0.201 | Eye Corrosion | 0.024 |
| Eye Irritation | 0.017 | Respiratory Toxicity | 0.838 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.999 | IGC50 | 1.77 |
| LC50FM | -8.43 | LC50DM | -10.17 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.475 | NR-AR-LBD | 0.374 |
| NR-AhR | 0.042 | NR-Aromatase | 0.009 |
| NR-ER | 0.116 | NR-ER-LBD | 0.266 |
| NR-PPAR-gamma | 0.051 | SR-ARE | 0.064 |
| SR-ATAD5 | 0.3 | SR-HSE | 0.531 |
| SR-MMP | 0.009 | SR-p53 | 0.07 |
Similar covalent drugs
No similar covalent drugs found for this compound.