Compound information
- Natural Products
- ZC2493739
- Molecular Formula
- C22H27ClN4O3S
- Molecular Weight
- 462.149239404 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C22H27ClN4O3S/c23-18-5-4-6-20(17-18)25-13-15-27(16-14-25)31(29,30)21-9-7-19(8-10-21)24-22(28)26-11-2-1-3-12-26/h4-10,17H,1-3,11-16H2,(H,24,28)
- InChI Key
- SURPZOVPTANSAU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)N1CCCCC1
- Source
- ZINC000408594552
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.96 Å2 | LogP | 4.102 |
| LogS | -5.854 | LogD | 3.993 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.317 | Pgp substrate | 0.988 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.961 | Caco-2 | -4.548 |
| MDCK | -5.22 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.821 | PPB | 97.3 |
| VD | 1.177 | Fu | 1.92 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.046 | CYP1A2 substrate | 0.658 |
| CYP2A6 substrate | 0.503 | CYP2B6 substrate | 0.615 |
| CYP2C19 inhibitor | 0.834 | CYP2C19 substrate | 0.881 |
| CYP2C8 substrate | 0.809 | CYP2C9 inhibitor | 0.703 |
| CYP2C9 substrate | 0.932 | CYP2D6 inhibitor | 0.426 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.732 |
| CYP3A4 inhibitor | 0.679 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.482 | CL | 3.712 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.959 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.384 |
| FDAMDD | 0.576 | Skin Sensitization | 0.012 |
| Carcinogenicity | 0.575 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.381 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.59 | IGC50 | 4.101 |
| LC50FM | -7.11 | LC50DM | -6.691 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.152 | NR-AR-LBD | 0.307 |
| NR-AhR | 0.682 | NR-Aromatase | 0.646 |
| NR-ER | 0.434 | NR-ER-LBD | 0.39 |
| NR-PPAR-gamma | 0.315 | SR-ARE | 0.877 |
| SR-ATAD5 | 0.383 | SR-HSE | 0.108 |
| SR-MMP | 0.787 | SR-p53 | 0.35 |
Similar covalent drugs
No similar covalent drugs found for this compound.