Compound information
- Natural Products
- ZC1312106
- Molecular Formula
- C25H32N4O5S
- Molecular Weight
- 500.209341124 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C25H32N4O5S/c1-2-34-25(31)28-15-13-27(14-16-28)24(30)22-9-6-10-23(19-22)35(32,33)29-17-11-26(12-18-29)20-21-7-4-3-5-8-21/h3-10,19H,2,11-18,20H2,1H3
- InChI Key
- LDRXGLGAEBELHG-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)CC1
- Source
- ZINC000014359731
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 35 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 90.47 Å2 | LogP | 2.135 |
| LogS | -3.78 | LogD | 2.427 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.225 | Pgp substrate | 0.933 |
| HIA | 0.968 | F20 % | 0.144 |
| F30 % | 0.065 | Caco-2 | -4.687 |
| MDCK | -4.823 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.024 | PPB | 91.299 |
| VD | 1.33 | Fu | 1.222 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.635 |
| CYP2A6 substrate | 0.459 | CYP2B6 substrate | 0.658 |
| CYP2C19 inhibitor | 0.928 | CYP2C19 substrate | 0.778 |
| CYP2C8 substrate | 0.68 | CYP2C9 inhibitor | 0.923 |
| CYP2C9 substrate | 0.521 | CYP2D6 inhibitor | 0.691 |
| CYP2D6 substrate | 0.891 | CYP2E1 substrate | 0.419 |
| CYP3A4 inhibitor | 0.175 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.684 | CL | 3.485 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.104 | Hepatotoxicity | 0.514 |
| Mutagenicity | 0.379 | Rat Oral Acute Toxicity | 0.835 |
| FDAMDD | 0.365 | Skin Sensitization | 0.011 |
| Carcinogenicity | 0.064 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.181 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.014 | IGC50 | 2.915 |
| LC50FM | -7.361 | LC50DM | -8.588 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.364 | NR-AR-LBD | 0.475 |
| NR-AhR | 0.181 | NR-Aromatase | 0.01 |
| NR-ER | 0.17 | NR-ER-LBD | 0.36 |
| NR-PPAR-gamma | 0.056 | SR-ARE | 0.665 |
| SR-ATAD5 | 0.281 | SR-HSE | 0.138 |
| SR-MMP | 0.015 | SR-p53 | 0.081 |
Similar covalent drugs
No similar covalent drugs found for this compound.