Compound information
- Natural Products
- ZC2294417
- Molecular Formula
- C20H20N4O2S
- Molecular Weight
- 380.13069688 g/mol
- Structure
-
- IUPAC Name
- N-(4-acetylphenyl)-4-(1,3-benzothiazol-2-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H20N4O2S/c1-14(25)15-6-8-16(9-7-15)21-19(26)23-10-12-24(13-11-23)20-22-17-4-2-3-5-18(17)27-20/h2-9H,10-13H2,1H3,(H,21,26)
- InChI Key
- YNTCGWRGQFJCES-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccc(NC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1
- Source
- ZINC000040135605
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.54 Å2 | LogP | 3.483 |
| LogS | -4.82 | LogD | 3.314 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.198 | Pgp substrate | 0.887 |
| HIA | 0.964 | F20 % | 0.996 |
| F30 % | 0.962 | Caco-2 | -4.443 |
| MDCK | -4.834 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.047 | PPB | 97.243 |
| VD | 1.117 | Fu | 1.659 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.955 | CYP1A2 substrate | 0.756 |
| CYP2A6 substrate | 0.461 | CYP2B6 substrate | 0.652 |
| CYP2C19 inhibitor | 0.808 | CYP2C19 substrate | 0.727 |
| CYP2C8 substrate | 0.76 | CYP2C9 inhibitor | 0.847 |
| CYP2C9 substrate | 0.797 | CYP2D6 inhibitor | 0.04 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.537 |
| CYP3A4 inhibitor | 0.102 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.639 | CL | 1.542 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.687 | Hepatotoxicity | 0.381 |
| Mutagenicity | 0.23 | Rat Oral Acute Toxicity | 0.228 |
| FDAMDD | 0.59 | Skin Sensitization | 0.73 |
| Carcinogenicity | 0.972 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.887 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.323 | IGC50 | 3.516 |
| LC50FM | -5.539 | LC50DM | -7.356 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.715 | NR-AR-LBD | 0.448 |
| NR-AhR | 0.956 | NR-Aromatase | 0.03 |
| NR-ER | 0.74 | NR-ER-LBD | 0.455 |
| NR-PPAR-gamma | 0.767 | SR-ARE | 0.886 |
| SR-ATAD5 | 0.885 | SR-HSE | 0.313 |
| SR-MMP | 0.872 | SR-p53 | 0.868 |
Similar covalent drugs
No similar covalent drugs found for this compound.