Compound information
- Natural Products
- ZC2400482
- Molecular Formula
- C18H18Cl2N2O3S
- Molecular Weight
- 412.041518796 g/mol
- Structure
-
- IUPAC Name
- N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-1-(4-chlorophenyl)cyclopropanecarboxamide
- InChI
- InChI=1S/C18H18Cl2N2O3S/c1-22(2)26(24,25)16-11-14(7-8-15(16)20)21-17(23)18(9-10-18)12-3-5-13(19)6-4-12/h3-8,11H,9-10H2,1-2H3,(H,21,23)
- InChI Key
- BSNBTTOWZPDCDM-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)ccc1Cl
- Source
- ZINC000006052711
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.48 Å2 | LogP | 3.667 |
| LogS | -5.476 | LogD | 3.6 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.966 |
| HIA | 0.966 | F20 % | 0.99 |
| F30 % | 0.98 | Caco-2 | -4.611 |
| MDCK | -4.628 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.338 | PPB | 100.418 |
| VD | 2.026 | Fu | 1.76 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.439 | CYP1A2 substrate | 0.786 |
| CYP2A6 substrate | 0.756 | CYP2B6 substrate | 0.735 |
| CYP2C19 inhibitor | 0.957 | CYP2C19 substrate | 0.963 |
| CYP2C8 substrate | 0.927 | CYP2C9 inhibitor | 0.985 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.653 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.911 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.044 | CL | 8.357 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.895 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.177 |
| FDAMDD | 0.604 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.342 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.658 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.01 | IGC50 | 3.767 |
| LC50FM | 5.041 | LC50DM | 4.921 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.07 | NR-AR-LBD | 0.274 |
| NR-AhR | 0.501 | NR-Aromatase | 0.97 |
| NR-ER | 0.536 | NR-ER-LBD | 0.579 |
| NR-PPAR-gamma | 0.836 | SR-ARE | 0.765 |
| SR-ATAD5 | 0.43 | SR-HSE | 0.496 |
| SR-MMP | 0.968 | SR-p53 | 0.854 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.