Compound information
- Natural Products
- ZC2284128
- Molecular Formula
- C18H21ClN4O2S
- Molecular Weight
- 392.107374592 g/mol
- Structure
-
- IUPAC Name
- N4-[4-(3-chlorophenyl)thiazol-2-yl]-N1,N1-dimethyl-piperidine-1,4-dicarboxamide
- InChI
- InChI=1S/C18H21ClN4O2S/c1-22(2)18(25)23-8-6-12(7-9-23)16(24)21-17-20-15(11-26-17)13-4-3-5-14(19)10-13/h3-5,10-12H,6-9H2,1-2H3,(H,20,21,24)
- InChI Key
- ALSNLXQTZIWIBI-UHFFFAOYSA-N
- SMILES
- CN(C)C(=O)N1CCC(C(=O)Nc2nc(-c3cccc(Cl)c3)cs2)CC1
- Source
- ZINC000040134040
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| 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 | 3.31 |
| LogS | -4.138 | LogD | 3.879 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.857 |
| HIA | 0.807 | F20 % | 0.899 |
| F30 % | 0.098 | Caco-2 | -4.667 |
| MDCK | -5.096 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.285 | PPB | 96.888 |
| VD | 0.644 | Fu | 1.658 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.805 | CYP1A2 substrate | 0.724 |
| CYP2A6 substrate | 0.496 | CYP2B6 substrate | 0.759 |
| CYP2C19 inhibitor | 0.832 | CYP2C19 substrate | 0.869 |
| CYP2C8 substrate | 0.721 | CYP2C9 inhibitor | 0.282 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.065 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.77 |
| CYP3A4 inhibitor | 0.848 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.088 | CL | 2.899 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.764 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.093 |
| FDAMDD | 0.15 | Skin Sensitization | 0.805 |
| Carcinogenicity | 0.099 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.209 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.165 | IGC50 | 2.363 |
| LC50FM | -0.748 | LC50DM | 0.85 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.73 | NR-AR-LBD | 0.283 |
| NR-AhR | 0.948 | NR-Aromatase | 0.153 |
| NR-ER | 0.754 | NR-ER-LBD | 0.442 |
| NR-PPAR-gamma | 0.741 | SR-ARE | 0.855 |
| SR-ATAD5 | 0.792 | SR-HSE | 0.212 |
| SR-MMP | 0.91 | SR-p53 | 0.595 |
Similar covalent drugs
No similar covalent drugs found for this compound.