Compound information
- Natural Products
- ZC713533
- Molecular Formula
- C20H27N5O5S
- Molecular Weight
- 449.173289964 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[1-[(4-cyanophenyl)carbamoyl]azetidin-3-yl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C20H27N5O5S/c1-20(2,3)30-19(27)23-8-10-25(11-9-23)31(28,29)17-13-24(14-17)18(26)22-16-6-4-15(12-21)5-7-16/h4-7,17H,8-11,13-14H2,1-3H3,(H,22,26)
- InChI Key
- NBJUDFJIZDZKSL-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(C(=O)Nc3ccc(C#N)cc3)C2)CC1
- Source
- ZINC000079053259
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 3 |
| Heteroatom Count | 11 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 123.05 Å2 | LogP | 1.928 |
| LogS | -3.514 | LogD | 2.285 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.081 | Pgp substrate | 0.904 |
| HIA | 0.965 | F20 % | 0.549 |
| F30 % | 0.148 | Caco-2 | -4.861 |
| MDCK | -5.387 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.645 | PPB | 90.583 |
| VD | 1.253 | Fu | 0.883 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.471 |
| CYP2A6 substrate | 0.412 | CYP2B6 substrate | 0.607 |
| CYP2C19 inhibitor | 0.508 | CYP2C19 substrate | 0.779 |
| CYP2C8 substrate | 0.637 | CYP2C9 inhibitor | 0.502 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.512 | CYP2E1 substrate | 0.474 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.815 | CL | 6.882 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.943 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.983 | Rat Oral Acute Toxicity | 0.615 |
| FDAMDD | 0.628 | Skin Sensitization | 0.011 |
| Carcinogenicity | 0.679 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.25 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.206 | IGC50 | 2.373 |
| LC50FM | -5.863 | LC50DM | -6.077 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.318 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.064 | NR-Aromatase | 0.11 |
| NR-ER | 0.184 | NR-ER-LBD | 0.442 |
| NR-PPAR-gamma | 0.133 | SR-ARE | 0.816 |
| SR-ATAD5 | 0.364 | SR-HSE | 0.591 |
| SR-MMP | 0.061 | SR-p53 | 0.173 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.