Compound information
- Natural Products
- ZC2007310
- Molecular Formula
- C21H28N4O3S
- Molecular Weight
- 416.188211756 g/mol
- Structure
-
- IUPAC Name
- 1,1-diethyl-3-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]urea
- InChI
- InChI=1S/C21H28N4O3S/c1-3-23(4-2)21(26)22-18-10-12-20(13-11-18)29(27,28)25-16-14-24(15-17-25)19-8-6-5-7-9-19/h5-13H,3-4,14-17H2,1-2H3,(H,22,26)
- InChI Key
- YMXGWQIQKNLYTG-UHFFFAOYSA-N
- SMILES
- CCN(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
- Source
- ZINC000408597302
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.96 Å2 | LogP | 3.284 |
| LogS | -4.929 | LogD | 3.467 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.111 | Pgp substrate | 0.966 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.979 | Caco-2 | -4.555 |
| MDCK | -5.058 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.502 | PPB | 85.324 |
| VD | 0.801 | Fu | 1.584 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.071 | CYP1A2 substrate | 0.613 |
| CYP2A6 substrate | 0.626 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.559 | CYP2C19 substrate | 0.77 |
| CYP2C8 substrate | 0.784 | CYP2C9 inhibitor | 0.51 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.269 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.935 |
| CYP3A4 inhibitor | 0.126 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.671 | CL | 6.778 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.898 | Hepatotoxicity | 0.861 |
| Mutagenicity | 0.065 | Rat Oral Acute Toxicity | 0.538 |
| FDAMDD | 0.355 | Skin Sensitization | 0.134 |
| Carcinogenicity | 0.43 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.506 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.208 | IGC50 | 3.757 |
| LC50FM | -3.322 | LC50DM | -4.457 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.21 | NR-AR-LBD | 0.316 |
| NR-AhR | 0.663 | NR-Aromatase | 0.469 |
| NR-ER | 0.353 | NR-ER-LBD | 0.389 |
| NR-PPAR-gamma | 0.203 | SR-ARE | 0.84 |
| SR-ATAD5 | 0.383 | SR-HSE | 0.075 |
| SR-MMP | 0.373 | SR-p53 | 0.066 |
Similar covalent drugs
No similar covalent drugs found for this compound.