Compound information
- Natural Products
- ZC2952350
- Molecular Formula
- C21H21ClN4O2S
- Molecular Weight
- 428.107374592 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-[4-(3-methoxyphenyl)thiazol-2-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C21H21ClN4O2S/c1-28-16-6-4-5-15(13-16)19-14-29-21(24-19)26-11-9-25(10-12-26)20(27)23-18-8-3-2-7-17(18)22/h2-8,13-14H,9-12H2,1H3,(H,23,27)
- InChI Key
- XLISJJKHAGBTQD-UHFFFAOYSA-N
- SMILES
- COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)n2)c1
- Source
- ZINC000001349935
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 | 4.959 |
| LogS | -5.778 | LogD | 4.63 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.142 | Pgp substrate | 0.045 |
| HIA | 0.961 | F20 % | 0.995 |
| F30 % | 0.972 | Caco-2 | -4.595 |
| MDCK | -4.731 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.033 | PPB | 98.855 |
| VD | 1.176 | Fu | 1.932 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.805 |
| CYP2A6 substrate | 0.268 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.941 | CYP2C19 substrate | 0.837 |
| CYP2C8 substrate | 0.746 | CYP2C9 inhibitor | 0.935 |
| CYP2C9 substrate | 0.97 | CYP2D6 inhibitor | 0.114 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.664 |
| CYP3A4 inhibitor | 0.917 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.288 | CL | 3.836 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.928 | Hepatotoxicity | 0.79 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.093 |
| FDAMDD | 0.44 | Skin Sensitization | 0.93 |
| Carcinogenicity | 0.793 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.968 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.287 | IGC50 | 4.073 |
| LC50FM | 0.635 | LC50DM | -6.736 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.815 | NR-AR-LBD | 0.257 |
| NR-AhR | 0.825 | NR-Aromatase | 0.038 |
| NR-ER | 0.769 | NR-ER-LBD | 0.491 |
| NR-PPAR-gamma | 0.744 | SR-ARE | 0.9 |
| SR-ATAD5 | 0.863 | SR-HSE | 0.158 |
| SR-MMP | 0.885 | SR-p53 | 0.733 |
Similar covalent drugs
No similar covalent drugs found for this compound.