Compound information
- Natural Products
- ZC1634585
- Molecular Formula
- C21H28N4O3S
- Molecular Weight
- 416.188211756 g/mol
- Structure
-
- IUPAC Name
- 1-isobutyl-3-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]urea
- InChI
- InChI=1S/C21H28N4O3S/c1-17(2)16-22-21(26)23-18-8-10-20(11-9-18)29(27,28)25-14-12-24(13-15-25)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3,(H2,22,23,26)
- InChI Key
- FNDHBYKPTHSDFU-UHFFFAOYSA-N
- SMILES
- CC(C)CNC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
- Source
- ZINC000408589788
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 | 2 |
| Topological Polar Surface Area | 81.75 Å2 | LogP | 3.475 |
| LogS | -4.744 | LogD | 3.928 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.668 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.972 | Caco-2 | -4.499 |
| MDCK | -5.077 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 85.861 |
| VD | 0.99 | Fu | 1.4 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.117 | CYP1A2 substrate | 0.635 |
| CYP2A6 substrate | 0.472 | CYP2B6 substrate | 0.596 |
| CYP2C19 inhibitor | 0.826 | CYP2C19 substrate | 0.859 |
| CYP2C8 substrate | 0.804 | CYP2C9 inhibitor | 0.745 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.339 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.398 |
| CYP3A4 inhibitor | 0.037 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.409 | CL | 6.404 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.895 | Hepatotoxicity | 0.905 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.313 |
| FDAMDD | 0.254 | Skin Sensitization | 0.079 |
| Carcinogenicity | 0.548 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.341 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.131 | IGC50 | 3.904 |
| LC50FM | 1.093 | LC50DM | -2.043 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.174 | NR-AR-LBD | 0.24 |
| NR-AhR | 0.16 | NR-Aromatase | 0.216 |
| NR-ER | 0.239 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.202 | SR-ARE | 0.814 |
| SR-ATAD5 | 0.384 | SR-HSE | 0.043 |
| SR-MMP | 0.259 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.