Compound information
- Natural Products
- ZC2756150
- Molecular Formula
- C23H22N6O2S
- Molecular Weight
- 446.152494944 g/mol
- Structure
-
- IUPAC Name
- 4-[3-(4-methoxyphenyl)isothiazolo[4,5-d]pyrimidin-7-yl]-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C23H22N6O2S/c1-31-18-9-7-16(8-10-18)19-20-21(32-27-19)22(25-15-24-20)28-11-13-29(14-12-28)23(30)26-17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,26,30)
- InChI Key
- PJRJWYNUXYKYOP-UHFFFAOYSA-N
- SMILES
- COc1ccc(-c2nsc3c(N4CCN(C(=O)Nc5ccccc5)CC4)ncnc23)cc1
- Source
- ZINC000001370775
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 5 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 83.48 Å2 | LogP | 4.185 |
| LogS | -5.819 | LogD | 3.959 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.035 |
| HIA | 0.959 | F20 % | 0.994 |
| F30 % | 0.961 | Caco-2 | -4.9 |
| MDCK | -4.806 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.112 | PPB | 99.359 |
| VD | 1.037 | Fu | 1.483 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.792 |
| CYP2A6 substrate | 0.173 | CYP2B6 substrate | 0.482 |
| CYP2C19 inhibitor | 0.954 | CYP2C19 substrate | 0.487 |
| CYP2C8 substrate | 0.547 | CYP2C9 inhibitor | 0.983 |
| CYP2C9 substrate | 0.973 | CYP2D6 inhibitor | 0.048 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.142 |
| CYP3A4 inhibitor | 0.707 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.558 | CL | 6.073 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.818 | Hepatotoxicity | 0.862 |
| Mutagenicity | 0.064 | Rat Oral Acute Toxicity | 0.059 |
| FDAMDD | 0.831 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.893 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.723 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.793 | IGC50 | 4.417 |
| LC50FM | -14.887 | LC50DM | -8.383 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.798 | NR-AR-LBD | 0.762 |
| NR-AhR | 0.94 | NR-Aromatase | 0.169 |
| NR-ER | 0.73 | NR-ER-LBD | 0.528 |
| NR-PPAR-gamma | 0.923 | SR-ARE | 0.919 |
| SR-ATAD5 | 0.932 | SR-HSE | 0.276 |
| SR-MMP | 0.916 | SR-p53 | 0.932 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.