Compound information
- Natural Products
- ZC742836
- Molecular Formula
- C20H24N4O7S2
- Molecular Weight
- 496.108641108 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[4-[(4-sulfamoylphenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C20H24N4O7S2/c1-2-31-20(26)23-11-13-24(14-12-23)33(29,30)18-7-3-15(4-8-18)19(25)22-16-5-9-17(10-6-16)32(21,27)28/h3-10H,2,11-14H2,1H3,(H,22,25)(H2,21,27,28)
- InChI Key
- GBMIQERWOPKMRC-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)CC1
- Source
- ZINC000010708625
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 3 |
| Heteroatom Count | 13 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 156.18 Å2 | LogP | 1.284 |
| LogS | -4.425 | LogD | 1.545 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.907 |
| HIA | 0.97 | F20 % | 0.99 |
| F30 % | 0.589 | Caco-2 | -5.627 |
| MDCK | -5.57 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.068 | PPB | 94.945 |
| VD | 0.814 | Fu | 1.364 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.04 | CYP1A2 substrate | 0.403 |
| CYP2A6 substrate | 0.22 | CYP2B6 substrate | 0.484 |
| CYP2C19 inhibitor | 0.026 | CYP2C19 substrate | 0.786 |
| CYP2C8 substrate | 0.722 | CYP2C9 inhibitor | 0.422 |
| CYP2C9 substrate | 0.96 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.769 | CYP2E1 substrate | 0.191 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.196 | CL | 0.646 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.364 | Hepatotoxicity | 0.27 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.075 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.185 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.745 | IGC50 | 3.654 |
| LC50FM | -7.685 | LC50DM | -3.919 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.195 | NR-AR-LBD | 0.47 |
| NR-AhR | 0.028 | NR-Aromatase | 0.051 |
| NR-ER | 0.193 | NR-ER-LBD | 0.37 |
| NR-PPAR-gamma | 0.151 | SR-ARE | 0.501 |
| SR-ATAD5 | 0.205 | SR-HSE | 0.021 |
| SR-MMP | 0.091 | SR-p53 | 0.06 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.