Compound information
- Natural Products
- ZC3010452
- Molecular Formula
- C19H19ClN4OS
- Molecular Weight
- 386.096809908 g/mol
- Structure
-
- IUPAC Name
- 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H19ClN4OS/c1-13-4-2-3-5-15(13)21-18(25)23-8-10-24(11-9-23)19-22-16-7-6-14(20)12-17(16)26-19/h2-7,12H,8-11H2,1H3,(H,21,25)
- InChI Key
- HLBFGPRLPMDVFG-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
- Source
- ZINC000038926613
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 4.602 |
| LogS | -5.895 | LogD | 4.179 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.95 | Pgp substrate | 0.614 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.974 | Caco-2 | -4.541 |
| MDCK | -4.943 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 98.171 |
| VD | 1.125 | Fu | 1.855 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.843 |
| CYP2A6 substrate | 0.658 | CYP2B6 substrate | 0.747 |
| CYP2C19 inhibitor | 0.934 | CYP2C19 substrate | 0.886 |
| CYP2C8 substrate | 0.881 | CYP2C9 inhibitor | 0.735 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.11 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.834 |
| CYP3A4 inhibitor | 0.598 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.453 | CL | 2.292 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.743 | Hepatotoxicity | 0.656 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.148 |
| FDAMDD | 0.411 | Skin Sensitization | 0.691 |
| Carcinogenicity | 0.993 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.858 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.473 | IGC50 | 3.756 |
| LC50FM | 0.323 | LC50DM | -5.424 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.647 | NR-AR-LBD | 0.465 |
| NR-AhR | 0.954 | NR-Aromatase | 0.054 |
| NR-ER | 0.682 | NR-ER-LBD | 0.441 |
| NR-PPAR-gamma | 0.769 | SR-ARE | 0.885 |
| SR-ATAD5 | 0.847 | SR-HSE | 0.3 |
| SR-MMP | 0.864 | SR-p53 | 0.866 |
Similar covalent drugs
No similar covalent drugs found for this compound.