Compound information
- Natural Products
- ZC1483282
- Molecular Formula
- C17H17ClN4O2
- Molecular Weight
- 344.104003464 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-chlorophenyl)methyl]-3-oxo-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17ClN4O2/c18-14-5-3-13(4-6-14)11-21-8-9-22(12-16(21)23)17(24)20-15-2-1-7-19-10-15/h1-7,10H,8-9,11-12H2,(H,20,24)
- InChI Key
- KJLGPHALLNYGLC-UHFFFAOYSA-N
- SMILES
- O=C1CN(C(=O)Nc2cccnc2)CCN1Cc1ccc(Cl)cc1
- Source
- ZINC000096415146
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.54 Å2 | LogP | 1.837 |
| LogS | -3.129 | LogD | 2.02 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.069 | Pgp substrate | 0.712 |
| HIA | 0.967 | F20 % | 0.779 |
| F30 % | 0.115 | Caco-2 | -4.802 |
| MDCK | -5.285 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.153 | PPB | 73.75 |
| VD | 0.614 | Fu | 0.844 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.938 | CYP1A2 substrate | 0.751 |
| CYP2A6 substrate | 0.798 | CYP2B6 substrate | 0.755 |
| CYP2C19 inhibitor | 0.937 | CYP2C19 substrate | 0.862 |
| CYP2C8 substrate | 0.915 | CYP2C9 inhibitor | 0.934 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.656 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.536 |
| CYP3A4 inhibitor | 0.896 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.897 | CL | 10.913 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.583 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.08 |
| FDAMDD | 0.164 | Skin Sensitization | 0.97 |
| Carcinogenicity | 0.153 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.03 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.255 | IGC50 | 2.421 |
| LC50FM | -4.268 | LC50DM | -1.784 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.207 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.831 | NR-Aromatase | 0.029 |
| NR-ER | 0.411 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.166 | SR-ARE | 0.763 |
| SR-ATAD5 | 0.43 | SR-HSE | 0.154 |
| SR-MMP | 0.027 | SR-p53 | 0.077 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.