Compound information
- Natural Products
- ZC2033489
- Molecular Formula
- C21H24ClN3O3S
- Molecular Weight
- 433.122690308 g/mol
- Structure
-
- IUPAC Name
- 3-[4-(5-chloro-2-methyl-phenyl)piperazine-1-carbonyl]-N-cyclopropyl-benzenesulfonamide
- InChI
- InChI=1S/C21H24ClN3O3S/c1-15-5-6-17(22)14-20(15)24-9-11-25(12-10-24)21(26)16-3-2-4-19(13-16)29(27,28)23-18-7-8-18/h2-6,13-14,18,23H,7-12H2,1H3
- InChI Key
- FGBGIXXCBRIHIG-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)c2cccc(S(=O)(=O)NC3CC3)c2)CC1
- Source
- ZINC000012561558
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | 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 | 3.445 |
| LogS | -5.253 | LogD | 3.403 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.86 | Pgp substrate | 0.985 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.977 | Caco-2 | -5.014 |
| MDCK | -5.312 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 88.608 |
| VD | 0.817 | Fu | 1.684 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.606 |
| CYP2A6 substrate | 0.364 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.924 | CYP2C19 substrate | 0.882 |
| CYP2C8 substrate | 0.774 | CYP2C9 inhibitor | 0.893 |
| CYP2C9 substrate | 0.662 | CYP2D6 inhibitor | 0.404 |
| CYP2D6 substrate | 0.945 | CYP2E1 substrate | 0.185 |
| CYP3A4 inhibitor | 0.845 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.091 | CL | 1.827 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.068 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.403 |
| FDAMDD | 0.604 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.194 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.118 | IGC50 | 3.452 |
| LC50FM | -9.109 | LC50DM | -4.126 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.395 | NR-AR-LBD | 0.228 |
| NR-AhR | 0.167 | NR-Aromatase | 0.039 |
| NR-ER | 0.508 | NR-ER-LBD | 0.382 |
| NR-PPAR-gamma | 0.222 | SR-ARE | 0.705 |
| SR-ATAD5 | 0.323 | SR-HSE | 0.069 |
| SR-MMP | 0.172 | SR-p53 | 0.026 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.