Compound information
- Natural Products
- ZC1779341
- Molecular Formula
- C17H19ClN4O
- Molecular Weight
- 330.124738908 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-(4-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H19ClN4O/c18-15-1-3-16(4-2-15)20-17(23)22-11-9-21(10-12-22)13-14-5-7-19-8-6-14/h1-8H,9-13H2,(H,20,23)
- InChI Key
- ZMLBLBDMUILXFP-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000020467127
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.381 |
| LogS | -3.127 | LogD | 2.916 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.963 | Pgp substrate | 0.9 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.973 | Caco-2 | -4.776 |
| MDCK | -4.948 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.413 | PPB | 67.719 |
| VD | 1.07 | Fu | 0.502 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.56 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.784 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.944 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.899 | CYP2C9 inhibitor | 0.961 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.998 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.885 |
| CYP3A4 inhibitor | 0.208 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.461 | CL | 10.989 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.887 | Hepatotoxicity | 0.895 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.907 |
| FDAMDD | 0.555 | Skin Sensitization | 0.941 |
| Carcinogenicity | 0.057 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.948 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.738 | IGC50 | 2.853 |
| LC50FM | 0.606 | LC50DM | -2.83 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.312 | NR-AR-LBD | 0.22 |
| NR-AhR | 0.811 | NR-Aromatase | 0.079 |
| NR-ER | 0.344 | NR-ER-LBD | 0.322 |
| NR-PPAR-gamma | 0.153 | SR-ARE | 0.873 |
| SR-ATAD5 | 0.367 | SR-HSE | 0.242 |
| SR-MMP | 0.029 | SR-p53 | 0.115 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.