Compound information
- Natural Products
- ZC2787844
- Molecular Formula
- C24H24N6O2S
- Molecular Weight
- 460.168145008 g/mol
- Structure
-
- IUPAC Name
- 4-[3-(4-methoxyphenyl)isothiazolo[4,5-d]pyrimidin-7-yl]-N-(m-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C24H24N6O2S/c1-16-4-3-5-18(14-16)27-24(31)30-12-10-29(11-13-30)23-22-21(25-15-26-23)20(28-33-22)17-6-8-19(32-2)9-7-17/h3-9,14-15H,10-13H2,1-2H3,(H,27,31)
- InChI Key
- SVADMMPAFRSMEZ-UHFFFAOYSA-N
- SMILES
- COc1ccc(-c2nsc3c(N4CCN(C(=O)Nc5cccc(C)c5)CC4)ncnc23)cc1
- Source
- ZINC000001370774
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | 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 | 4.633 |
| LogS | -5.898 | LogD | 4.277 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.034 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.964 | Caco-2 | -4.905 |
| MDCK | -4.784 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.087 | PPB | 100.252 |
| VD | 0.984 | Fu | 1.778 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.903 | CYP1A2 substrate | 0.852 |
| CYP2A6 substrate | 0.258 | CYP2B6 substrate | 0.513 |
| CYP2C19 inhibitor | 0.957 | CYP2C19 substrate | 0.709 |
| CYP2C8 substrate | 0.647 | CYP2C9 inhibitor | 0.965 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.952 | CYP2E1 substrate | 0.162 |
| CYP3A4 inhibitor | 0.932 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.543 | CL | 5.465 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.844 | Hepatotoxicity | 0.905 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.064 |
| FDAMDD | 0.927 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.925 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.895 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.139 | IGC50 | 4.457 |
| LC50FM | -14.813 | LC50DM | -6.984 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.774 | NR-AR-LBD | 0.763 |
| NR-AhR | 0.949 | NR-Aromatase | 0.225 |
| NR-ER | 0.704 | NR-ER-LBD | 0.496 |
| NR-PPAR-gamma | 0.922 | SR-ARE | 0.915 |
| SR-ATAD5 | 0.927 | SR-HSE | 0.235 |
| SR-MMP | 0.918 | SR-p53 | 0.927 |
Similar covalent drugs
No similar covalent drugs found for this compound.