Compound information
- Natural Products
- ZC2064876
- Molecular Formula
- C22H26ClN3O4S
- Molecular Weight
- 463.133254992 g/mol
- Structure
-
- IUPAC Name
- 5-[4-(5-chloro-2-methyl-phenyl)piperazine-1-carbonyl]-N-cyclopropyl-2-methoxy-benzenesulfonamide
- InChI
- InChI=1S/C22H26ClN3O4S/c1-15-3-5-17(23)14-19(15)25-9-11-26(12-10-25)22(27)16-4-8-20(30-2)21(13-16)31(28,29)24-18-6-7-18/h3-5,8,13-14,18,24H,6-7,9-12H2,1-2H3
- InChI Key
- PGDDUUBYWLGFSW-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1S(=O)(=O)NC1CC1
- Source
- ZINC000012553542
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.95 Å2 | LogP | 3.408 |
| LogS | -5.306 | LogD | 3.197 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.949 | Pgp substrate | 0.985 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.971 | Caco-2 | -5.138 |
| MDCK | -5.42 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 90.068 |
| VD | 0.974 | Fu | 1.819 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.064 | CYP1A2 substrate | 0.571 |
| CYP2A6 substrate | 0.298 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.844 | CYP2C19 substrate | 0.82 |
| CYP2C8 substrate | 0.786 | CYP2C9 inhibitor | 0.902 |
| CYP2C9 substrate | 0.798 | CYP2D6 inhibitor | 0.172 |
| CYP2D6 substrate | 0.888 | CYP2E1 substrate | 0.179 |
| CYP3A4 inhibitor | 0.95 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.118 | CL | 1.943 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.038 | Hepatotoxicity | 0.904 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.421 |
| FDAMDD | 0.466 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.018 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.048 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.151 | IGC50 | 3.376 |
| LC50FM | -10.882 | LC50DM | -5.817 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.53 | NR-AR-LBD | 0.278 |
| NR-AhR | 0.311 | NR-Aromatase | 0.056 |
| NR-ER | 0.584 | NR-ER-LBD | 0.421 |
| NR-PPAR-gamma | 0.22 | SR-ARE | 0.751 |
| SR-ATAD5 | 0.314 | SR-HSE | 0.062 |
| SR-MMP | 0.251 | SR-p53 | 0.078 |
Similar covalent drugs
No similar covalent drugs found for this compound.