Compound information
- Natural Products
- ZC2766477
- Molecular Formula
- C23H22N6OS
- Molecular Weight
- 430.157580324 g/mol
- Structure
-
- IUPAC Name
- N-(m-tolyl)-4-(3-phenylisothiazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C23H22N6OS/c1-16-6-5-9-18(14-16)26-23(30)29-12-10-28(11-13-29)22-21-20(24-15-25-22)19(27-31-21)17-7-3-2-4-8-17/h2-9,14-15H,10-13H2,1H3,(H,26,30)
- InChI Key
- WKBMKQFCVGLIRG-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)c1
- Source
- ZINC000001370726
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 5 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 4.615 |
| LogS | -5.674 | LogD | 4.588 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.04 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.965 | Caco-2 | -5.003 |
| MDCK | -4.828 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.148 | PPB | 99.775 |
| VD | 1.063 | Fu | 1.738 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.857 |
| CYP2A6 substrate | 0.315 | CYP2B6 substrate | 0.603 |
| CYP2C19 inhibitor | 0.978 | CYP2C19 substrate | 0.565 |
| CYP2C8 substrate | 0.673 | CYP2C9 inhibitor | 0.963 |
| CYP2C9 substrate | 0.803 | CYP2D6 inhibitor | 0.041 |
| CYP2D6 substrate | 0.934 | CYP2E1 substrate | 0.152 |
| CYP3A4 inhibitor | 0.844 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.644 | CL | 4.981 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.942 | Hepatotoxicity | 0.869 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.049 |
| FDAMDD | 0.852 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.751 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.832 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.041 | IGC50 | 4.47 |
| LC50FM | -8.904 | LC50DM | -5.378 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.714 | NR-AR-LBD | 0.73 |
| NR-AhR | 0.974 | NR-Aromatase | 0.146 |
| NR-ER | 0.706 | NR-ER-LBD | 0.425 |
| NR-PPAR-gamma | 0.912 | SR-ARE | 0.912 |
| SR-ATAD5 | 0.913 | SR-HSE | 0.269 |
| SR-MMP | 0.92 | SR-p53 | 0.918 |
Similar covalent drugs
No similar covalent drugs found for this compound.