Compound information
- Natural Products
- ZC2022924
- Molecular Formula
- C22H30N4O3S
- Molecular Weight
- 430.20386182 g/mol
- Structure
-
- IUPAC Name
- 3-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,1-diethyl-urea
- InChI
- InChI=1S/C22H30N4O3S/c1-3-25(4-2)22(27)23-20-10-12-21(13-11-20)30(28,29)26-16-14-24(15-17-26)18-19-8-6-5-7-9-19/h5-13H,3-4,14-18H2,1-2H3,(H,23,27)
- InChI Key
- VEIIWLHCGHIKFW-UHFFFAOYSA-N
- SMILES
- CCN(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1
- Source
- ZINC000408595840
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.96 Å2 | LogP | 3.057 |
| LogS | -4.117 | LogD | 3.334 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.983 |
| HIA | 0.972 | F20 % | 0.986 |
| F30 % | 0.946 | Caco-2 | -4.71 |
| MDCK | -5.002 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.565 | PPB | 90.159 |
| VD | 1.117 | Fu | 1.08 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.018 | CYP1A2 substrate | 0.651 |
| CYP2A6 substrate | 0.768 | CYP2B6 substrate | 0.776 |
| CYP2C19 inhibitor | 0.701 | CYP2C19 substrate | 0.708 |
| CYP2C8 substrate | 0.827 | CYP2C9 inhibitor | 0.339 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.899 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.571 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.458 | CL | 11.392 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.982 | Hepatotoxicity | 0.586 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.511 |
| FDAMDD | 0.282 | Skin Sensitization | 0.54 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.611 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.309 | IGC50 | 3.752 |
| LC50FM | -1.148 | LC50DM | -3.161 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.171 | NR-AR-LBD | 0.328 |
| NR-AhR | 0.452 | NR-Aromatase | 0.523 |
| NR-ER | 0.147 | NR-ER-LBD | 0.344 |
| NR-PPAR-gamma | 0.127 | SR-ARE | 0.76 |
| SR-ATAD5 | 0.339 | SR-HSE | 0.093 |
| SR-MMP | 0.159 | SR-p53 | 0.066 |
Similar covalent drugs
No similar covalent drugs found for this compound.