Compound information
- Natural Products
- ZC232063
- Molecular Formula
- C16H22N4O3S2
- Molecular Weight
- 382.113332564 g/mol
- Structure
-
- IUPAC Name
- N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide
- InChI
- InChI=1S/C16H22N4O3S2/c1-19-8-10-20(11-9-19)25(22,23)14-6-4-13(5-7-14)17-16(24)18-15(21)12-2-3-12/h4-7,12H,2-3,8-11H2,1H3,(H2,17,18,21,24)
- InChI Key
- VFHZKZMFBISMLQ-UHFFFAOYSA-N
- SMILES
- CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C3CC3)cc2)CC1
- Source
- ZINC000035877349
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.75 Å2 | LogP | 0.93 |
| LogS | -2.389 | LogD | 1.695 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.493 |
| HIA | 0.97 | F20 % | 0.993 |
| F30 % | 0.751 | Caco-2 | -4.845 |
| MDCK | -5.191 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.187 | PPB | 76.575 |
| VD | 1.445 | Fu | 0.511 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.665 |
| CYP2A6 substrate | 0.418 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.287 | CYP2C19 substrate | 0.842 |
| CYP2C8 substrate | 0.822 | CYP2C9 inhibitor | 0.127 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.342 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.234 | CL | 8.351 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.52 | Hepatotoxicity | 0.302 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.542 |
| FDAMDD | 0.433 | Skin Sensitization | 0.55 |
| Carcinogenicity | 0.596 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.694 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.06 | IGC50 | 2.212 |
| LC50FM | -3.123 | LC50DM | 2.048 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.077 | NR-AR-LBD | 0.266 |
| NR-AhR | 0.045 | NR-Aromatase | 0.067 |
| NR-ER | 0.127 | NR-ER-LBD | 0.274 |
| NR-PPAR-gamma | 0.444 | SR-ARE | 0.043 |
| SR-ATAD5 | 0.365 | SR-HSE | 0.285 |
| SR-MMP | 0.013 | SR-p53 | 0.05 |
Similar covalent drugs
No similar covalent drugs found for this compound.