Compound information
- Natural Products
- ZC653994
- Molecular Formula
- C13H20N4O2S
- Molecular Weight
- 296.13069688 g/mol
- Structure
-
- IUPAC Name
- N1-isopropyl-N4-thiazol-2-yl-piperidine-1,4-dicarboxamide
- InChI
- InChI=1S/C13H20N4O2S/c1-9(2)15-13(19)17-6-3-10(4-7-17)11(18)16-12-14-5-8-20-12/h5,8-10H,3-4,6-7H2,1-2H3,(H,15,19)(H,14,16,18)
- InChI Key
- FQQZXGWIOPLXIZ-UHFFFAOYSA-N
- SMILES
- CC(C)NC(=O)N1CCC(C(=O)Nc2nccs2)CC1
- Source
- ZINC000044455264
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 74.33 Å2 | LogP | 1.056 |
| LogS | -2.572 | LogD | 1.286 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.993 |
| HIA | 0.006 | F20 % | 0.99 |
| F30 % | 0.536 | Caco-2 | -4.728 |
| MDCK | -5.173 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.798 | PPB | 69.728 |
| VD | 0.629 | Fu | 0.652 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.41 |
| CYP2A6 substrate | 0.525 | CYP2B6 substrate | 0.575 |
| CYP2C19 inhibitor | 0.389 | CYP2C19 substrate | 0.577 |
| CYP2C8 substrate | 0.506 | CYP2C9 inhibitor | 0.186 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.394 |
| CYP3A4 inhibitor | 0.076 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.339 | CL | 2.491 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.096 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.196 |
| FDAMDD | 0.176 | Skin Sensitization | 0.194 |
| Carcinogenicity | 0.795 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.255 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.128 | IGC50 | 1.349 |
| LC50FM | 1.42 | LC50DM | 1.838 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.094 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.008 | NR-Aromatase | 0.036 |
| NR-ER | 0.298 | NR-ER-LBD | 0.262 |
| NR-PPAR-gamma | 0.327 | SR-ARE | 0.19 |
| SR-ATAD5 | 0.5 | SR-HSE | 0.111 |
| SR-MMP | 0.016 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.