Compound information
- Natural Products
- ZC2790831
- Molecular Formula
- C23H21FN6O2S
- Molecular Weight
- 464.143073132 g/mol
- Structure
-
- IUPAC Name
- 4-[3-(4-fluorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C23H21FN6O2S/c1-32-18-8-6-17(7-9-18)27-23(31)30-12-10-29(11-13-30)22-21-20(25-14-26-22)19(28-33-21)15-2-4-16(24)5-3-15/h2-9,14H,10-13H2,1H3,(H,27,31)
- InChI Key
- WWMYSYLJFOQLGE-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(c3ncnc4c(-c5ccc(F)cc5)nsc34)CC2)cc1
- Source
- ZINC000001370687
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 5 |
| Heteroatom Count | 10 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 83.48 Å2 | LogP | 4.356 |
| LogS | -5.935 | LogD | 3.892 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.08 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.974 | Caco-2 | -4.96 |
| MDCK | -4.801 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.066 | PPB | 99.892 |
| VD | 1.308 | Fu | 1.682 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.846 | CYP1A2 substrate | 0.782 |
| CYP2A6 substrate | 0.17 | CYP2B6 substrate | 0.455 |
| CYP2C19 inhibitor | 0.853 | CYP2C19 substrate | 0.552 |
| CYP2C8 substrate | 0.663 | CYP2C9 inhibitor | 0.948 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.131 |
| CYP3A4 inhibitor | 0.729 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.272 | CL | 5.172 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.855 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.065 |
| FDAMDD | 0.869 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.984 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.767 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.871 | IGC50 | 4.225 |
| LC50FM | -21.671 | LC50DM | -8.634 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.788 | NR-AR-LBD | 0.763 |
| NR-AhR | 0.946 | NR-Aromatase | 0.301 |
| NR-ER | 0.702 | NR-ER-LBD | 0.549 |
| NR-PPAR-gamma | 0.934 | SR-ARE | 0.913 |
| SR-ATAD5 | 0.93 | SR-HSE | 0.257 |
| SR-MMP | 0.924 | SR-p53 | 0.943 |
Similar covalent drugs
No similar covalent drugs found for this compound.