Compound information
- Natural Products
- ZC1499234
- Molecular Formula
- C17H20N4O2S
- Molecular Weight
- 344.13069688 g/mol
- Structure
-
- IUPAC Name
- N1-benzyl-N4-thiazol-2-yl-piperidine-1,4-dicarboxamide
- InChI
- InChI=1S/C17H20N4O2S/c22-15(20-16-18-8-11-24-16)14-6-9-21(10-7-14)17(23)19-12-13-4-2-1-3-5-13/h1-5,8,11,14H,6-7,9-10,12H2,(H,19,23)(H,18,20,22)
- InChI Key
- ZFDLUZPLONFDQS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nccs1)C1CCN(C(=O)NCc2ccccc2)CC1
- Source
- ZINC000044454416
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 74.33 Å2 | LogP | 1.719 |
| LogS | -3.33 | LogD | 2.419 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.064 | Pgp substrate | 0.975 |
| HIA | 0.173 | F20 % | 0.84 |
| F30 % | 0.004 | Caco-2 | -4.578 |
| MDCK | -5.255 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.051 | PPB | 88.911 |
| VD | 0.527 | Fu | 1.338 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.051 | CYP1A2 substrate | 0.568 |
| CYP2A6 substrate | 0.585 | CYP2B6 substrate | 0.692 |
| CYP2C19 inhibitor | 0.871 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.676 | CYP2C9 inhibitor | 0.724 |
| CYP2C9 substrate | 0.708 | CYP2D6 inhibitor | 0.207 |
| CYP2D6 substrate | 0.902 | CYP2E1 substrate | 0.66 |
| CYP3A4 inhibitor | 0.464 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.429 | CL | 2.871 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.266 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.064 |
| FDAMDD | 0.22 | Skin Sensitization | 0.852 |
| Carcinogenicity | 0.333 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.131 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.335 | IGC50 | 2.589 |
| LC50FM | -1.579 | LC50DM | -1.74 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.305 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.232 | NR-Aromatase | 0.028 |
| NR-ER | 0.621 | NR-ER-LBD | 0.295 |
| NR-PPAR-gamma | 0.369 | SR-ARE | 0.753 |
| SR-ATAD5 | 0.721 | SR-HSE | 0.196 |
| SR-MMP | 0.108 | SR-p53 | 0.099 |
Similar covalent drugs
No similar covalent drugs found for this compound.