Compound information
- Natural Products
- ZC3025240
- Molecular Formula
- C22H19ClN6OS
- Molecular Weight
- 450.102957908 g/mol
- Structure
-
- IUPAC Name
- 4-[3-(4-chlorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C22H19ClN6OS/c23-16-8-6-15(7-9-16)18-19-20(31-27-18)21(25-14-24-19)28-10-12-29(13-11-28)22(30)26-17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H,26,30)
- InChI Key
- VUOVZFMMJNEWJW-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1
- Source
- ZINC000001370849
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 5 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 4.771 |
| LogS | -6.078 | LogD | 4.44 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.034 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.97 | Caco-2 | -4.972 |
| MDCK | -4.844 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.068 | PPB | 99.525 |
| VD | 1.269 | Fu | 1.716 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.814 |
| CYP2A6 substrate | 0.247 | CYP2B6 substrate | 0.568 |
| CYP2C19 inhibitor | 0.937 | CYP2C19 substrate | 0.473 |
| CYP2C8 substrate | 0.61 | CYP2C9 inhibitor | 0.96 |
| CYP2C9 substrate | 0.959 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.153 |
| CYP3A4 inhibitor | 0.648 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.389 | CL | 4.491 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.707 | Hepatotoxicity | 0.958 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.027 |
| FDAMDD | 0.714 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.824 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.765 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.835 | IGC50 | 4.38 |
| LC50FM | -13.3 | LC50DM | -6.118 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.666 | NR-AR-LBD | 0.748 |
| NR-AhR | 0.966 | NR-Aromatase | 0.28 |
| NR-ER | 0.705 | NR-ER-LBD | 0.562 |
| NR-PPAR-gamma | 0.941 | SR-ARE | 0.912 |
| SR-ATAD5 | 0.918 | SR-HSE | 0.478 |
| SR-MMP | 0.93 | SR-p53 | 0.943 |
Similar covalent drugs
No similar covalent drugs found for this compound.