Compound information
- Natural Products
- ZC3022114
- Molecular Formula
- C22H18ClFN6OS
- Molecular Weight
- 468.093536096 g/mol
- Structure
-
- IUPAC Name
- 4-[3-(4-chlorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]-N-(2-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C22H18ClFN6OS/c23-15-7-5-14(6-8-15)18-19-20(32-28-18)21(26-13-25-19)29-9-11-30(12-10-29)22(31)27-17-4-2-1-3-16(17)24/h1-8,13H,9-12H2,(H,27,31)
- InChI Key
- MLAQRRYXHFYWJU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1
- Source
- ZINC000001370856
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 5 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 4.941 |
| LogS | -6.189 | LogD | 4.328 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.998 | Pgp substrate | 0.035 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.973 | Caco-2 | -4.874 |
| MDCK | -4.71 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.053 | PPB | 99.512 |
| VD | 1.72 | Fu | 1.681 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.786 |
| CYP2A6 substrate | 0.256 | CYP2B6 substrate | 0.556 |
| CYP2C19 inhibitor | 0.928 | CYP2C19 substrate | 0.492 |
| CYP2C8 substrate | 0.617 | CYP2C9 inhibitor | 0.914 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.975 | CYP2E1 substrate | 0.13 |
| CYP3A4 inhibitor | 0.707 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.254 | CL | 3.843 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.491 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.063 |
| FDAMDD | 0.803 | Skin Sensitization | 0.019 |
| Carcinogenicity | 0.877 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.577 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.903 | IGC50 | 4.264 |
| LC50FM | -16.337 | LC50DM | -6.572 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.607 | NR-AR-LBD | 0.749 |
| NR-AhR | 0.944 | NR-Aromatase | 0.326 |
| NR-ER | 0.662 | NR-ER-LBD | 0.583 |
| NR-PPAR-gamma | 0.948 | SR-ARE | 0.891 |
| SR-ATAD5 | 0.913 | SR-HSE | 0.434 |
| SR-MMP | 0.932 | SR-p53 | 0.94 |
Similar covalent drugs
No similar covalent drugs found for this compound.