Compound information
- Natural Products
- ZC2937884
- Molecular Formula
- C19H19FN4OS2
- Molecular Weight
- 402.098431448 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H19FN4OS2/c1-26-13-6-7-16-17(12-13)27-19(22-16)24-10-8-23(9-11-24)18(25)21-15-5-3-2-4-14(15)20/h2-7,12H,8-11H2,1H3,(H,21,25)
- InChI Key
- ZVOQGDWIEPIVCX-UHFFFAOYSA-N
- SMILES
- CSc1ccc2nc(N3CCN(C(=O)Nc4ccccc4F)CC3)sc2c1
- Source
- ZINC000049025986
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 4.482 |
| LogS | -6.221 | LogD | 4.348 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.881 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.976 | Caco-2 | -4.899 |
| MDCK | -4.96 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.044 | PPB | 96.246 |
| VD | 1.137 | Fu | 2.098 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.815 |
| CYP2A6 substrate | 0.551 | CYP2B6 substrate | 0.731 |
| CYP2C19 inhibitor | 0.926 | CYP2C19 substrate | 0.894 |
| CYP2C8 substrate | 0.833 | CYP2C9 inhibitor | 0.877 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.97 | CYP2E1 substrate | 0.751 |
| CYP3A4 inhibitor | 0.351 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.393 | CL | 2.703 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.904 | Hepatotoxicity | 0.907 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.473 |
| FDAMDD | 0.608 | Skin Sensitization | 0.764 |
| Carcinogenicity | 0.985 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.788 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.664 | IGC50 | 3.881 |
| LC50FM | -2.561 | LC50DM | -5.55 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.582 | NR-AR-LBD | 0.5 |
| NR-AhR | 0.927 | NR-Aromatase | 0.063 |
| NR-ER | 0.681 | NR-ER-LBD | 0.491 |
| NR-PPAR-gamma | 0.804 | SR-ARE | 0.865 |
| SR-ATAD5 | 0.847 | SR-HSE | 0.422 |
| SR-MMP | 0.88 | SR-p53 | 0.863 |
Similar covalent drugs
No similar covalent drugs found for this compound.