Compound information
- Natural Products
- ZC2943706
- Molecular Formula
- C20H21ClN4OS
- Molecular Weight
- 400.112459972 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H21ClN4OS/c1-2-14-6-5-9-17-18(14)23-20(27-17)25-12-10-24(11-13-25)19(26)22-16-8-4-3-7-15(16)21/h3-9H,2,10-13H2,1H3,(H,22,26)
- InChI Key
- OIWCWEAVVCNVMX-UHFFFAOYSA-N
- SMILES
- CCc1cccc2sc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)nc12
- Source
- ZINC000038548286
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 | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 5.051 |
| LogS | -6.109 | LogD | 4.393 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.976 | Pgp substrate | 0.192 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.975 | Caco-2 | -4.496 |
| MDCK | -4.747 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.016 | PPB | 98.037 |
| VD | 1.43 | Fu | 1.91 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.968 | CYP1A2 substrate | 0.8 |
| CYP2A6 substrate | 0.498 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.962 | CYP2C19 substrate | 0.732 |
| CYP2C8 substrate | 0.802 | CYP2C9 inhibitor | 0.875 |
| CYP2C9 substrate | 0.869 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.325 |
| CYP3A4 inhibitor | 0.666 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.448 | CL | 3.085 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.959 | Hepatotoxicity | 0.851 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.302 |
| FDAMDD | 0.514 | Skin Sensitization | 0.493 |
| Carcinogenicity | 0.991 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.812 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.597 | IGC50 | 4.025 |
| LC50FM | 0.041 | LC50DM | -3.833 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.632 | NR-AR-LBD | 0.513 |
| NR-AhR | 0.93 | NR-Aromatase | 0.058 |
| NR-ER | 0.648 | NR-ER-LBD | 0.48 |
| NR-PPAR-gamma | 0.837 | SR-ARE | 0.887 |
| SR-ATAD5 | 0.852 | SR-HSE | 0.321 |
| SR-MMP | 0.897 | SR-p53 | 0.874 |
Similar covalent drugs
No similar covalent drugs found for this compound.