Compound information
- Natural Products
- ZC3011456
- Molecular Formula
- C20H19ClN4OS
- Molecular Weight
- 398.096809908 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(4-chlorophenyl)thiazol-2-yl]-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C20H19ClN4OS/c21-16-8-6-15(7-9-16)18-14-27-20(23-18)25-12-10-24(11-13-25)19(26)22-17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H,22,26)
- InChI Key
- QVQAIFRSXGRSDK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
- Source
- ZINC000004967117
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 | 4.988 |
| LogS | -5.671 | LogD | 4.877 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.464 | Pgp substrate | 0.047 |
| HIA | 0.962 | F20 % | 0.995 |
| F30 % | 0.975 | Caco-2 | -4.575 |
| MDCK | -4.887 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 98.356 |
| VD | 1.189 | Fu | 2.0 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.799 |
| CYP2A6 substrate | 0.365 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.874 | CYP2C19 substrate | 0.766 |
| CYP2C8 substrate | 0.85 | CYP2C9 inhibitor | 0.977 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.113 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.575 |
| CYP3A4 inhibitor | 0.184 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.222 | CL | 3.318 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.718 | Hepatotoxicity | 0.924 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.04 |
| FDAMDD | 0.35 | Skin Sensitization | 0.959 |
| Carcinogenicity | 0.854 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.913 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.459 | IGC50 | 4.034 |
| LC50FM | 0.507 | LC50DM | -6.182 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.79 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.886 | NR-Aromatase | 0.057 |
| NR-ER | 0.804 | NR-ER-LBD | 0.548 |
| NR-PPAR-gamma | 0.797 | SR-ARE | 0.9 |
| SR-ATAD5 | 0.85 | SR-HSE | 0.254 |
| SR-MMP | 0.937 | SR-p53 | 0.752 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.