Compound information
- Natural Products
- ZC866628
- Molecular Formula
- C19H28N4O4S
- Molecular Weight
- 408.183126376 g/mol
- Structure
-
- IUPAC Name
- 4-(4-acetamidophenyl)sulfonyl-N-cyclohexyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C19H28N4O4S/c1-15(24)20-17-7-9-18(10-8-17)28(26,27)23-13-11-22(12-14-23)19(25)21-16-5-3-2-4-6-16/h7-10,16H,2-6,11-14H2,1H3,(H,20,24)(H,21,25)
- InChI Key
- KMYIYNONVLFCGU-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)NC3CCCCC3)CC2)cc1
- Source
- ZINC000028050486
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 98.82 Å2 | LogP | 1.726 |
| LogS | -3.468 | LogD | 1.683 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 1.0 |
| HIA | 0.95 | F20 % | 0.986 |
| F30 % | 0.616 | Caco-2 | -5.055 |
| MDCK | -5.909 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.119 | PPB | 91.454 |
| VD | 1.113 | Fu | 0.622 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.426 |
| CYP2A6 substrate | 0.397 | CYP2B6 substrate | 0.549 |
| CYP2C19 inhibitor | 0.603 | CYP2C19 substrate | 0.725 |
| CYP2C8 substrate | 0.641 | CYP2C9 inhibitor | 0.19 |
| CYP2C9 substrate | 0.532 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.498 | CYP2E1 substrate | 0.204 |
| CYP3A4 inhibitor | 0.078 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.203 | CL | 2.623 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.166 | Hepatotoxicity | 0.591 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.104 |
| FDAMDD | 0.286 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.69 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.012 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.2 | IGC50 | 2.388 |
| LC50FM | -10.196 | LC50DM | -5.166 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.199 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.029 | NR-Aromatase | 0.238 |
| NR-ER | 0.283 | NR-ER-LBD | 0.384 |
| NR-PPAR-gamma | 0.269 | SR-ARE | 0.601 |
| SR-ATAD5 | 0.366 | SR-HSE | 0.076 |
| SR-MMP | 0.033 | SR-p53 | 0.066 |
Similar covalent drugs
No similar covalent drugs found for this compound.