Compound information
- Natural Products
- ZC2029175
- Molecular Formula
- C22H26ClN3O3S
- Molecular Weight
- 447.138340372 g/mol
- Structure
-
- IUPAC Name
- 3-[4-(5-chloro-2-methyl-phenyl)piperazine-1-carbonyl]-N-cyclopropyl-4-methyl-benzenesulfonamide
- InChI
- InChI=1S/C22H26ClN3O3S/c1-15-4-8-19(30(28,29)24-18-6-7-18)14-20(15)22(27)26-11-9-25(10-12-26)21-13-17(23)5-3-16(21)2/h3-5,8,13-14,18,24H,6-7,9-12H2,1-2H3
- InChI Key
- CRBJOJUJKSNUFJ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1
- Source
- ZINC000012593029
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 3.734 |
| LogS | -5.797 | LogD | 3.536 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.903 | Pgp substrate | 0.98 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.977 | Caco-2 | -4.916 |
| MDCK | -5.39 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.012 | PPB | 92.86 |
| VD | 1.134 | Fu | 1.711 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.58 |
| CYP2A6 substrate | 0.326 | CYP2B6 substrate | 0.675 |
| CYP2C19 inhibitor | 0.912 | CYP2C19 substrate | 0.825 |
| CYP2C8 substrate | 0.823 | CYP2C9 inhibitor | 0.928 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.438 |
| CYP2D6 substrate | 0.943 | CYP2E1 substrate | 0.186 |
| CYP3A4 inhibitor | 0.949 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.065 | CL | 2.105 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.102 | Hepatotoxicity | 0.948 |
| Mutagenicity | 0.031 | Rat Oral Acute Toxicity | 0.325 |
| FDAMDD | 0.584 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.026 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.13 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.053 | IGC50 | 3.626 |
| LC50FM | -10.068 | LC50DM | -4.599 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.42 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.32 | NR-Aromatase | 0.061 |
| NR-ER | 0.497 | NR-ER-LBD | 0.391 |
| NR-PPAR-gamma | 0.212 | SR-ARE | 0.737 |
| SR-ATAD5 | 0.293 | SR-HSE | 0.064 |
| SR-MMP | 0.198 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.