Compound information
- Natural Products
- ZC2768309
- Molecular Formula
- C21H19ClN4O2S
- Molecular Weight
- 426.091724528 g/mol
- Structure
-
- IUPAC Name
- 4-[2-(4-chlorophenyl)thiazole-4-carbonyl]-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C21H19ClN4O2S/c22-16-8-6-15(7-9-16)19-24-18(14-29-19)20(27)25-10-12-26(13-11-25)21(28)23-17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H,23,28)
- InChI Key
- RAGDDVYSYZYVSX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1
- Source
- ZINC000032841782
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.54 Å2 | LogP | 3.819 |
| LogS | -4.955 | LogD | 3.822 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.96 | Pgp substrate | 0.709 |
| HIA | 0.969 | F20 % | 0.972 |
| F30 % | 0.389 | Caco-2 | -4.907 |
| MDCK | -5.034 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 98.371 |
| VD | 0.653 | Fu | 1.647 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.974 | CYP1A2 substrate | 0.748 |
| CYP2A6 substrate | 0.332 | CYP2B6 substrate | 0.681 |
| CYP2C19 inhibitor | 0.81 | CYP2C19 substrate | 0.738 |
| CYP2C8 substrate | 0.814 | CYP2C9 inhibitor | 0.854 |
| CYP2C9 substrate | 0.982 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.363 |
| CYP3A4 inhibitor | 0.446 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.423 | CL | 1.28 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.64 | Hepatotoxicity | 0.813 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.056 |
| FDAMDD | 0.235 | Skin Sensitization | 0.703 |
| Carcinogenicity | 0.815 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.402 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.199 | IGC50 | 4.168 |
| LC50FM | -7.514 | LC50DM | -8.095 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.758 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.933 | NR-Aromatase | 0.047 |
| NR-ER | 0.806 | NR-ER-LBD | 0.602 |
| NR-PPAR-gamma | 0.794 | SR-ARE | 0.886 |
| SR-ATAD5 | 0.85 | SR-HSE | 0.417 |
| SR-MMP | 0.941 | SR-p53 | 0.724 |
Similar covalent drugs
No similar covalent drugs found for this compound.