Compound information
- Natural Products
- ZC2959299
- Molecular Formula
- C21H21ClN4O2S
- Molecular Weight
- 428.107374592 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-[4-(3-methoxyphenyl)thiazol-2-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C21H21ClN4O2S/c1-28-18-4-2-3-15(13-18)19-14-29-21(24-19)26-11-9-25(10-12-26)20(27)23-17-7-5-16(22)6-8-17/h2-8,13-14H,9-12H2,1H3,(H,23,27)
- InChI Key
- XILHDQPIUMONQG-UHFFFAOYSA-N
- SMILES
- COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)n2)c1
- Source
- ZINC000001349931
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 5.006 |
| LogS | -5.795 | LogD | 4.608 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.479 | Pgp substrate | 0.128 |
| HIA | 0.962 | F20 % | 0.995 |
| F30 % | 0.975 | Caco-2 | -4.718 |
| MDCK | -4.864 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.022 | PPB | 98.567 |
| VD | 1.053 | Fu | 2.032 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.986 | CYP1A2 substrate | 0.813 |
| CYP2A6 substrate | 0.248 | CYP2B6 substrate | 0.673 |
| CYP2C19 inhibitor | 0.93 | CYP2C19 substrate | 0.878 |
| CYP2C8 substrate | 0.807 | CYP2C9 inhibitor | 0.846 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.429 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.639 |
| CYP3A4 inhibitor | 0.841 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.256 | CL | 3.991 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.884 | Hepatotoxicity | 0.943 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.026 |
| FDAMDD | 0.487 | Skin Sensitization | 0.58 |
| Carcinogenicity | 0.952 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.96 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.568 | IGC50 | 4.073 |
| LC50FM | -1.483 | LC50DM | -6.135 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.81 | NR-AR-LBD | 0.275 |
| NR-AhR | 0.897 | NR-Aromatase | 0.063 |
| NR-ER | 0.786 | NR-ER-LBD | 0.479 |
| NR-PPAR-gamma | 0.749 | SR-ARE | 0.903 |
| SR-ATAD5 | 0.862 | SR-HSE | 0.162 |
| SR-MMP | 0.938 | SR-p53 | 0.784 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.