Compound information
- Natural Products
- ZC2709692
- Molecular Formula
- C22H24N4O3S
- Molecular Weight
- 424.156911628 g/mol
- Structure
-
- IUPAC Name
- N-(3-methoxyphenyl)-4-[4-(3-methoxyphenyl)thiazol-2-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C22H24N4O3S/c1-28-18-7-3-5-16(13-18)20-15-30-22(24-20)26-11-9-25(10-12-26)21(27)23-17-6-4-8-19(14-17)29-2/h3-8,13-15H,9-12H2,1-2H3,(H,23,27)
- InChI Key
- GEHJNTNPOWDKMS-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)N2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)c1
- Source
- ZINC000001349914
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.93 Å2 | LogP | 4.452 |
| LogS | -5.594 | LogD | 4.395 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.163 | Pgp substrate | 0.052 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.958 | Caco-2 | -4.73 |
| MDCK | -4.824 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.341 | PPB | 99.208 |
| VD | 1.017 | Fu | 1.744 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.986 | CYP1A2 substrate | 0.81 |
| CYP2A6 substrate | 0.174 | CYP2B6 substrate | 0.514 |
| CYP2C19 inhibitor | 0.986 | CYP2C19 substrate | 0.909 |
| CYP2C8 substrate | 0.6 | CYP2C9 inhibitor | 0.921 |
| CYP2C9 substrate | 0.253 | CYP2D6 inhibitor | 0.783 |
| CYP2D6 substrate | 0.97 | CYP2E1 substrate | 0.669 |
| CYP3A4 inhibitor | 0.976 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.543 | CL | 5.798 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.87 | Hepatotoxicity | 0.84 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.069 |
| FDAMDD | 0.678 | Skin Sensitization | 0.906 |
| Carcinogenicity | 0.931 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.578 | IGC50 | 3.934 |
| LC50FM | -0.446 | LC50DM | -6.301 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.828 | NR-AR-LBD | 0.247 |
| NR-AhR | 0.859 | NR-Aromatase | 0.035 |
| NR-ER | 0.804 | NR-ER-LBD | 0.424 |
| NR-PPAR-gamma | 0.594 | SR-ARE | 0.912 |
| SR-ATAD5 | 0.871 | SR-HSE | 0.113 |
| SR-MMP | 0.884 | SR-p53 | 0.653 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.