Compound information
- Natural Products
- ZC2030265
- Molecular Formula
- C21H25ClN4O3S
- Molecular Weight
- 448.13358934 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C21H25ClN4O3S/c22-17-4-3-5-19(16-17)24-12-14-26(15-13-24)30(28,29)20-8-6-18(7-9-20)23-21(27)25-10-1-2-11-25/h3-9,16H,1-2,10-15H2,(H,23,27)
- InChI Key
- XIMZSFLELGSQKN-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)N1CCCC1
- Source
- ZINC000408596649
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | 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 | 3.8 |
| LogS | -5.664 | LogD | 3.736 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.297 | Pgp substrate | 0.988 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.96 | Caco-2 | -4.548 |
| MDCK | -5.2 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.784 | PPB | 96.952 |
| VD | 0.98 | Fu | 1.929 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.069 | CYP1A2 substrate | 0.668 |
| CYP2A6 substrate | 0.524 | CYP2B6 substrate | 0.638 |
| CYP2C19 inhibitor | 0.78 | CYP2C19 substrate | 0.886 |
| CYP2C8 substrate | 0.819 | CYP2C9 inhibitor | 0.687 |
| CYP2C9 substrate | 0.984 | CYP2D6 inhibitor | 0.387 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.799 |
| CYP3A4 inhibitor | 0.624 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.493 | CL | 3.638 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.958 | Hepatotoxicity | 0.978 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.392 |
| FDAMDD | 0.567 | Skin Sensitization | 0.013 |
| Carcinogenicity | 0.638 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.319 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.538 | IGC50 | 3.661 |
| LC50FM | -8.118 | LC50DM | -7.238 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.148 | NR-AR-LBD | 0.319 |
| NR-AhR | 0.689 | NR-Aromatase | 0.412 |
| NR-ER | 0.402 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.259 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.379 | SR-HSE | 0.096 |
| SR-MMP | 0.655 | SR-p53 | 0.293 |
Similar covalent drugs
No similar covalent drugs found for this compound.