Compound information
- Natural Products
- ZC2754181
- Molecular Formula
- C23H22N6OS
- Molecular Weight
- 430.157580324 g/mol
- Structure
-
- IUPAC Name
- 4-(3-phenylisothiazolo[4,5-d]pyrimidin-7-yl)-N-(p-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C23H22N6OS/c1-16-7-9-18(10-8-16)26-23(30)29-13-11-28(12-14-29)22-21-20(24-15-25-22)19(27-31-21)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,26,30)
- InChI Key
- VGQNHRFOCAPWBH-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1
- Source
- ZINC000001370725
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 | 4.586 |
| LogS | -5.746 | LogD | 4.281 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.998 | Pgp substrate | 0.123 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.962 | Caco-2 | -5.001 |
| MDCK | -4.716 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.085 | PPB | 99.34 |
| VD | 1.016 | Fu | 1.671 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.967 | CYP1A2 substrate | 0.803 |
| CYP2A6 substrate | 0.234 | CYP2B6 substrate | 0.547 |
| CYP2C19 inhibitor | 0.956 | CYP2C19 substrate | 0.428 |
| CYP2C8 substrate | 0.605 | CYP2C9 inhibitor | 0.978 |
| CYP2C9 substrate | 0.944 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.161 |
| CYP3A4 inhibitor | 0.78 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.521 | CL | 4.672 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.814 | Hepatotoxicity | 0.757 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.069 |
| FDAMDD | 0.862 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.888 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.798 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.024 | IGC50 | 4.413 |
| LC50FM | -11.879 | LC50DM | -7.592 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.707 | NR-AR-LBD | 0.75 |
| NR-AhR | 0.973 | NR-Aromatase | 0.206 |
| NR-ER | 0.706 | NR-ER-LBD | 0.475 |
| NR-PPAR-gamma | 0.925 | SR-ARE | 0.913 |
| SR-ATAD5 | 0.917 | SR-HSE | 0.318 |
| SR-MMP | 0.928 | SR-p53 | 0.934 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.