Compound information
- Natural Products
- ZC2787596
- Molecular Formula
- C24H24N6O2S
- Molecular Weight
- 460.168145008 g/mol
- Structure
-
- IUPAC Name
- 4-[3-(4-methoxyphenyl)isothiazolo[4,5-d]pyrimidin-7-yl]-N-(p-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C24H24N6O2S/c1-16-3-7-18(8-4-16)27-24(31)30-13-11-29(12-14-30)23-22-21(25-15-26-23)20(28-33-22)17-5-9-19(32-2)10-6-17/h3-10,15H,11-14H2,1-2H3,(H,27,31)
- InChI Key
- RNNZZGZGVSFDAK-UHFFFAOYSA-N
- SMILES
- COc1ccc(-c2nsc3c(N4CCN(C(=O)Nc5ccc(C)cc5)CC4)ncnc23)cc1
- Source
- ZINC000001370773
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 | 4.608 |
| LogS | -5.975 | LogD | 3.997 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.09 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.965 | Caco-2 | -4.907 |
| MDCK | -4.709 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.066 | PPB | 99.714 |
| VD | 0.952 | Fu | 1.746 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.667 | CYP1A2 substrate | 0.789 |
| CYP2A6 substrate | 0.169 | CYP2B6 substrate | 0.438 |
| CYP2C19 inhibitor | 0.892 | CYP2C19 substrate | 0.547 |
| CYP2C8 substrate | 0.649 | CYP2C9 inhibitor | 0.956 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.134 |
| CYP3A4 inhibitor | 0.812 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.397 | CL | 5.065 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.679 | Hepatotoxicity | 0.84 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.078 |
| FDAMDD | 0.924 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.971 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.885 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.027 | IGC50 | 4.355 |
| LC50FM | -17.681 | LC50DM | -9.194 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.768 | NR-AR-LBD | 0.783 |
| NR-AhR | 0.948 | NR-Aromatase | 0.299 |
| NR-ER | 0.706 | NR-ER-LBD | 0.537 |
| NR-PPAR-gamma | 0.93 | SR-ARE | 0.915 |
| SR-ATAD5 | 0.93 | SR-HSE | 0.289 |
| SR-MMP | 0.92 | SR-p53 | 0.941 |
Similar covalent drugs
No similar covalent drugs found for this compound.