Compound information
- Natural Products
- ZC647927
- Molecular Formula
- C15H22N4O2
- Molecular Weight
- 290.174275944 g/mol
- Structure
-
- IUPAC Name
- N1-isopropyl-N4-(4-pyridyl)piperidine-1,4-dicarboxamide
- InChI
- InChI=1S/C15H22N4O2/c1-11(2)17-15(21)19-9-5-12(6-10-19)14(20)18-13-3-7-16-8-4-13/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,17,21)(H,16,18,20)
- InChI Key
- DAKYCBHIWJVRAV-UHFFFAOYSA-N
- SMILES
- CC(C)NC(=O)N1CCC(C(=O)Nc2ccncc2)CC1
- Source
- ZINC000036397859
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 74.33 Å2 | LogP | 0.554 |
| LogS | -2.247 | LogD | 0.829 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.987 |
| HIA | 0.829 | F20 % | 0.991 |
| F30 % | 0.942 | Caco-2 | -5.017 |
| MDCK | -5.589 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.929 | PPB | 54.281 |
| VD | 0.675 | Fu | 0.411 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.491 |
| CYP2A6 substrate | 0.628 | CYP2B6 substrate | 0.612 |
| CYP2C19 inhibitor | 0.438 | CYP2C19 substrate | 0.708 |
| CYP2C8 substrate | 0.586 | CYP2C9 inhibitor | 0.116 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.083 |
| CYP2D6 substrate | 0.939 | CYP2E1 substrate | 0.576 |
| CYP3A4 inhibitor | 0.13 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.557 | CL | 3.167 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.037 | Hepatotoxicity | 0.62 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.233 |
| FDAMDD | 0.529 | Skin Sensitization | 0.295 |
| Carcinogenicity | 0.234 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.503 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.405 | IGC50 | 1.625 |
| LC50FM | 0.301 | LC50DM | 1.122 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.082 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.021 | NR-Aromatase | 0.048 |
| NR-ER | 0.271 | NR-ER-LBD | 0.271 |
| NR-PPAR-gamma | 0.212 | SR-ARE | 0.215 |
| SR-ATAD5 | 0.387 | SR-HSE | 0.133 |
| SR-MMP | 0.012 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.