Compound information
- Natural Products
- ZC746224
- Molecular Formula
- C20H26ClN3O5S
- Molecular Weight
- 455.128169612 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-5-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-N-[[(2S)-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-/m0/s1
- InChI Key
- DVSWFXWSRKRPKZ-INIZCTEOSA-N
- SMILES
- O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCN(C(=O)C2CC2)CC1
- Source
- ZINC000009386152
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 | 1.055 |
| LogS | -3.365 | LogD | 1.195 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.052 | Pgp substrate | 0.986 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.326 | Caco-2 | -5.422 |
| MDCK | -5.307 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.036 | PPB | 92.203 |
| VD | 0.467 | Fu | 1.067 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.063 | CYP1A2 substrate | 0.415 |
| CYP2A6 substrate | 0.286 | CYP2B6 substrate | 0.64 |
| CYP2C19 inhibitor | 0.475 | CYP2C19 substrate | 0.646 |
| CYP2C8 substrate | 0.589 | CYP2C9 inhibitor | 0.185 |
| CYP2C9 substrate | 0.069 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.321 | CYP2E1 substrate | 0.193 |
| CYP3A4 inhibitor | 0.327 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.195 | CL | 2.413 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.035 | Hepatotoxicity | 0.876 |
| Mutagenicity | 0.775 | Rat Oral Acute Toxicity | 0.826 |
| FDAMDD | 0.767 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.026 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.312 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.144 | IGC50 | 2.394 |
| LC50FM | -21.043 | LC50DM | -5.201 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.363 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.048 | NR-Aromatase | 0.023 |
| NR-ER | 0.519 | NR-ER-LBD | 0.425 |
| NR-PPAR-gamma | 0.14 | SR-ARE | 0.567 |
| SR-ATAD5 | 0.318 | SR-HSE | 0.084 |
| SR-MMP | 0.011 | SR-p53 | 0.039 |
Similar covalent drugs
No similar covalent drugs found for this compound.