Compound information
- Natural Products
- ZC244008
- Molecular Formula
- C19H28N4O5S
- Molecular Weight
- 424.178040996 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C19H28N4O5S/c1-2-28-19(25)22-12-10-21(11-13-22)18(24)16-20-8-14-23(15-9-20)29(26,27)17-6-4-3-5-7-17/h3-7H,2,8-16H2,1H3
- InChI Key
- IFQUXNSCMMFBAT-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
- Source
- ZINC000034857623
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 90.47 Å2 | LogP | 0.676 |
| LogS | -2.282 | LogD | 1.095 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.995 |
| HIA | 0.967 | F20 % | 0.333 |
| F30 % | 0.082 | Caco-2 | -4.515 |
| MDCK | -4.709 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.786 | PPB | 70.014 |
| VD | 1.004 | Fu | 0.359 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.021 | CYP1A2 substrate | 0.531 |
| CYP2A6 substrate | 0.646 | CYP2B6 substrate | 0.735 |
| CYP2C19 inhibitor | 0.854 | CYP2C19 substrate | 0.721 |
| CYP2C8 substrate | 0.626 | CYP2C9 inhibitor | 0.163 |
| CYP2C9 substrate | 0.966 | CYP2D6 inhibitor | 0.097 |
| CYP2D6 substrate | 0.736 | CYP2E1 substrate | 0.293 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.864 | CL | 3.629 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.729 |
| Mutagenicity | 0.897 | Rat Oral Acute Toxicity | 0.886 |
| FDAMDD | 0.452 | Skin Sensitization | 0.039 |
| Carcinogenicity | 0.022 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.17 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.076 | IGC50 | 2.294 |
| LC50FM | -3.335 | LC50DM | -3.927 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.492 | NR-AR-LBD | 0.429 |
| NR-AhR | 0.05 | NR-Aromatase | 0.008 |
| NR-ER | 0.141 | NR-ER-LBD | 0.317 |
| NR-PPAR-gamma | 0.049 | SR-ARE | 0.331 |
| SR-ATAD5 | 0.269 | SR-HSE | 0.101 |
| SR-MMP | 0.009 | SR-p53 | 0.079 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.