Compound information
- Natural Products
- ZC2515605
- Molecular Formula
- C21H24ClN3O3
- Molecular Weight
- 401.150619308 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-[[2-(4-chloroanilino)-2-oxo-ethyl]amino]piperidine-1-carboxylate
- InChI
- InChI=1S/C21H24ClN3O3/c22-17-6-8-19(9-7-17)24-20(26)14-23-18-10-12-25(13-11-18)21(27)28-15-16-4-2-1-3-5-16/h1-9,18,23H,10-15H2,(H,24,26)
- InChI Key
- XWJURBQKFYDPME-UHFFFAOYSA-N
- SMILES
- O=C(CNC1CCN(C(=O)OCc2ccccc2)CC1)Nc1ccc(Cl)cc1
- Source
- ZINC000790468573
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 70.67 Å2 | LogP | 3.74 |
| LogS | -3.953 | LogD | 3.473 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.774 | Pgp substrate | 0.686 |
| HIA | 0.969 | F20 % | 0.991 |
| F30 % | 0.278 | Caco-2 | -4.676 |
| MDCK | -5.247 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.045 | PPB | 90.381 |
| VD | 1.762 | Fu | 0.727 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.046 | CYP1A2 substrate | 0.708 |
| CYP2A6 substrate | 0.661 | CYP2B6 substrate | 0.634 |
| CYP2C19 inhibitor | 0.952 | CYP2C19 substrate | 0.851 |
| CYP2C8 substrate | 0.858 | CYP2C9 inhibitor | 0.92 |
| CYP2C9 substrate | 0.711 | CYP2D6 inhibitor | 0.796 |
| CYP2D6 substrate | 0.975 | CYP2E1 substrate | 0.451 |
| CYP3A4 inhibitor | 0.317 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.342 | CL | 5.61 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.993 | Hepatotoxicity | 0.928 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.421 |
| FDAMDD | 0.669 | Skin Sensitization | 0.262 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.166 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.541 | IGC50 | 3.708 |
| LC50FM | 0.53 | LC50DM | -0.459 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.508 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.491 | NR-Aromatase | 0.035 |
| NR-ER | 0.334 | NR-ER-LBD | 0.386 |
| NR-PPAR-gamma | 0.226 | SR-ARE | 0.393 |
| SR-ATAD5 | 0.486 | SR-HSE | 0.346 |
| SR-MMP | 0.037 | SR-p53 | 0.373 |
Similar covalent drugs
No similar covalent drugs found for this compound.