Compound information
- Natural Products
- ZC868000
- Molecular Formula
- C18H28N4O5S
- Molecular Weight
- 412.178040996 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[4-(isobutylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C18H28N4O5S/c1-4-27-18(24)21-9-11-22(12-10-21)28(25,26)16-7-5-15(6-8-16)20-17(23)19-13-14(2)3/h5-8,14H,4,9-13H2,1-3H3,(H2,19,20,23)
- InChI Key
- VKVXVPCUARGMEX-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)NCC(C)C)cc2)CC1
- Source
- ZINC000408597601
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 108.05 Å2 | LogP | 2.221 |
| LogS | -3.925 | LogD | 3.029 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.1 |
| HIA | 0.977 | F20 % | 0.983 |
| F30 % | 0.567 | Caco-2 | -4.384 |
| MDCK | -4.962 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.056 | PPB | 84.961 |
| VD | 1.205 | Fu | 0.828 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.031 | CYP1A2 substrate | 0.571 |
| CYP2A6 substrate | 0.468 | CYP2B6 substrate | 0.542 |
| CYP2C19 inhibitor | 0.691 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.757 | CYP2C9 inhibitor | 0.825 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.828 | CYP2E1 substrate | 0.313 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.509 | CL | 5.944 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.193 | Hepatotoxicity | 0.674 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.086 |
| FDAMDD | 0.182 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.914 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.054 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.429 | IGC50 | 2.59 |
| LC50FM | 1.924 | LC50DM | -2.611 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.293 | NR-AR-LBD | 0.271 |
| NR-AhR | 0.056 | NR-Aromatase | 0.062 |
| NR-ER | 0.178 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.155 | SR-ARE | 0.394 |
| SR-ATAD5 | 0.345 | SR-HSE | 0.039 |
| SR-MMP | 0.019 | SR-p53 | 0.033 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.