Compound information
- Natural Products
- ZC1590804
- Molecular Formula
- C20H23FN4O5S
- Molecular Weight
- 450.137319056 g/mol
- Structure
-
- IUPAC Name
- ethyl N-[4-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]phenyl]carbamate
- InChI
- InChI=1S/C20H23FN4O5S/c1-2-30-20(27)23-17-7-5-16(6-8-17)22-19(26)24-11-13-25(14-12-24)31(28,29)18-9-3-15(21)4-10-18/h3-10H,2,11-14H2,1H3,(H,22,26)(H,23,27)
- InChI Key
- UANKSZNJGIXDGP-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
- Source
- ZINC000915688616
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 3 |
| Heteroatom Count | 11 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 108.05 Å2 | LogP | 2.931 |
| LogS | -4.846 | LogD | 3.075 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.38 | Pgp substrate | 0.906 |
| HIA | 0.969 | F20 % | 0.991 |
| F30 % | 0.89 | Caco-2 | -4.536 |
| MDCK | -5.384 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.016 | PPB | 89.072 |
| VD | 0.757 | Fu | 1.648 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.07 | CYP1A2 substrate | 0.649 |
| CYP2A6 substrate | 0.431 | CYP2B6 substrate | 0.496 |
| CYP2C19 inhibitor | 0.503 | CYP2C19 substrate | 0.827 |
| CYP2C8 substrate | 0.882 | CYP2C9 inhibitor | 0.742 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.373 |
| CYP2D6 substrate | 0.938 | CYP2E1 substrate | 0.88 |
| CYP3A4 inhibitor | 0.131 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.307 | CL | 4.923 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.646 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.317 |
| FDAMDD | 0.381 | Skin Sensitization | 0.065 |
| Carcinogenicity | 0.882 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.043 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.829 | IGC50 | 3.256 |
| LC50FM | -4.618 | LC50DM | -4.573 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.146 | NR-AR-LBD | 0.325 |
| NR-AhR | 0.574 | NR-Aromatase | 0.131 |
| NR-ER | 0.439 | NR-ER-LBD | 0.397 |
| NR-PPAR-gamma | 0.283 | SR-ARE | 0.842 |
| SR-ATAD5 | 0.414 | SR-HSE | 0.058 |
| SR-MMP | 0.796 | SR-p53 | 0.285 |
Similar covalent drugs
No similar covalent drugs found for this compound.