Compound information
- Natural Products
- ZC2617456
- Molecular Formula
- C21H24ClN3O2
- Molecular Weight
- 385.155704688 g/mol
- Structure
-
- IUPAC Name
- N4-[(1R)-1-(4-chlorophenyl)ethyl]-N1-phenyl-piperidine-1,4-dicarboxamide
- InChI
- InChI=1S/C21H24ClN3O2/c1-15(16-7-9-18(22)10-8-16)23-20(26)17-11-13-25(14-12-17)21(27)24-19-5-3-2-4-6-19/h2-10,15,17H,11-14H2,1H3,(H,23,26)(H,24,27)/t15-/m1/s1
- InChI Key
- FWGPQRLGGMWSTM-OAHLLOKOSA-N
- SMILES
- C[C@@H](NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccc(Cl)cc1
- Source
- ZINC000015619609
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 61.44 Å2 | LogP | 3.558 |
| LogS | -4.222 | LogD | 3.617 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.149 | Pgp substrate | 0.963 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.955 | Caco-2 | -4.824 |
| MDCK | -5.693 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.024 | PPB | 96.068 |
| VD | 0.633 | Fu | 1.673 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.716 |
| CYP2A6 substrate | 0.777 | CYP2B6 substrate | 0.583 |
| CYP2C19 inhibitor | 0.804 | CYP2C19 substrate | 0.895 |
| CYP2C8 substrate | 0.826 | CYP2C9 inhibitor | 0.853 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.723 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.861 |
| CYP3A4 inhibitor | 0.404 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.239 | CL | 1.121 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.225 | Hepatotoxicity | 0.583 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.098 |
| FDAMDD | 0.467 | Skin Sensitization | 0.033 |
| Carcinogenicity | 0.029 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.108 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.305 | IGC50 | 3.34 |
| LC50FM | -1.052 | LC50DM | 2.892 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.162 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.286 | NR-Aromatase | 0.049 |
| NR-ER | 0.359 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.322 | SR-ARE | 0.696 |
| SR-ATAD5 | 0.41 | SR-HSE | 0.132 |
| SR-MMP | 0.101 | SR-p53 | 0.045 |
Similar covalent drugs
No similar covalent drugs found for this compound.