Compound information
- Natural Products
- ZC740109
- Molecular Formula
- C20H26ClN3O5S
- Molecular Weight
- 455.128169612 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-5-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzenesulfonamide
- InChI
- InChI=1S/C20H26ClN3O5S/c21-17-6-5-15(12-18(17)30(27,28)22-13-16-2-1-11-29-16)20(26)24-9-7-23(8-10-24)19(25)14-3-4-14/h5-6,12,14,16,22H,1-4,7-11,13H2/t16-/m1/s1
- InChI Key
- DVSWFXWSRKRPKZ-MRXNPFEDSA-N
- SMILES
- O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCN(C(=O)C2CC2)CC1
- Source
- ZINC000009386157
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 96.02 Å2 | LogP | 0.979 |
| LogS | -3.225 | LogD | 1.09 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.993 |
| HIA | 0.967 | F20 % | 0.989 |
| F30 % | 0.403 | Caco-2 | -5.703 |
| MDCK | -5.406 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 93.632 |
| VD | 0.494 | Fu | 0.976 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.058 | CYP1A2 substrate | 0.385 |
| CYP2A6 substrate | 0.249 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.572 | CYP2C19 substrate | 0.592 |
| CYP2C8 substrate | 0.578 | CYP2C9 inhibitor | 0.137 |
| CYP2C9 substrate | 0.044 | CYP2D6 inhibitor | 0.027 |
| CYP2D6 substrate | 0.317 | CYP2E1 substrate | 0.241 |
| CYP3A4 inhibitor | 0.198 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.202 | CL | 3.063 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.874 |
| Mutagenicity | 0.738 | Rat Oral Acute Toxicity | 0.791 |
| FDAMDD | 0.777 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.113 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.316 | IGC50 | 2.331 |
| LC50FM | -20.964 | LC50DM | -4.518 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.426 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.049 | NR-Aromatase | 0.021 |
| NR-ER | 0.454 | NR-ER-LBD | 0.418 |
| NR-PPAR-gamma | 0.122 | SR-ARE | 0.649 |
| SR-ATAD5 | 0.289 | SR-HSE | 0.094 |
| SR-MMP | 0.012 | SR-p53 | 0.051 |
Similar covalent drugs
No similar covalent drugs found for this compound.