Compound information
- Natural Products
- ZC2144223
- Molecular Formula
- C18H18N4OS
- Molecular Weight
- 338.120132196 g/mol
- Structure
-
- IUPAC Name
- 4-(1,2-benzothiazol-3-yl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C18H18N4OS/c23-18(19-14-6-2-1-3-7-14)22-12-10-21(11-13-22)17-15-8-4-5-9-16(15)24-20-17/h1-9H,10-13H2,(H,19,23)
- InChI Key
- XEESFFVLWVEUCD-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2nsc3ccccc23)CC1
- Source
- ZINC000006702769
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 3.791 |
| LogS | -5.204 | LogD | 4.024 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.307 | Pgp substrate | 0.102 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.902 | Caco-2 | -4.676 |
| MDCK | -4.771 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.057 | PPB | 97.089 |
| VD | 0.967 | Fu | 1.442 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.742 |
| CYP2A6 substrate | 0.539 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.958 | CYP2C19 substrate | 0.58 |
| CYP2C8 substrate | 0.698 | CYP2C9 inhibitor | 0.97 |
| CYP2C9 substrate | 0.538 | CYP2D6 inhibitor | 0.301 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.501 |
| CYP3A4 inhibitor | 0.295 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.724 | CL | 4.344 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.874 | Hepatotoxicity | 0.702 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.382 |
| FDAMDD | 0.325 | Skin Sensitization | 0.938 |
| Carcinogenicity | 0.938 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.862 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.262 | IGC50 | 3.623 |
| LC50FM | -2.543 | LC50DM | -7.124 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.667 | NR-AR-LBD | 0.312 |
| NR-AhR | 0.956 | NR-Aromatase | 0.039 |
| NR-ER | 0.733 | NR-ER-LBD | 0.437 |
| NR-PPAR-gamma | 0.668 | SR-ARE | 0.903 |
| SR-ATAD5 | 0.826 | SR-HSE | 0.333 |
| SR-MMP | 0.754 | SR-p53 | 0.785 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.