Compound information
- Natural Products
- ZC2212335
- Molecular Formula
- C17H18Cl2N4O
- Molecular Weight
- 364.085766556 g/mol
- Structure
-
- IUPAC Name
- N-(3,4-dichlorophenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18Cl2N4O/c18-15-4-3-14(10-16(15)19)21-17(24)23-8-6-22(7-9-23)12-13-2-1-5-20-11-13/h1-5,10-11H,6-9,12H2,(H,21,24)
- InChI Key
- AWVQWJVEJKHYRZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccnc2)CC1
- Source
- ZINC000020467238
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 | 48.47 Å2 | LogP | 3.181 |
| LogS | -3.042 | LogD | 3.388 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.96 | Pgp substrate | 0.667 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.973 | Caco-2 | -4.887 |
| MDCK | -4.738 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.413 | PPB | 93.581 |
| VD | 1.642 | Fu | 0.631 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.908 | CYP1A2 substrate | 0.806 |
| CYP2A6 substrate | 0.865 | CYP2B6 substrate | 0.761 |
| CYP2C19 inhibitor | 0.798 | CYP2C19 substrate | 0.889 |
| CYP2C8 substrate | 0.909 | CYP2C9 inhibitor | 0.906 |
| CYP2C9 substrate | 0.978 | CYP2D6 inhibitor | 0.992 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.865 |
| CYP3A4 inhibitor | 0.845 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.415 | CL | 11.045 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.876 | Hepatotoxicity | 0.953 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.744 |
| FDAMDD | 0.63 | Skin Sensitization | 0.919 |
| Carcinogenicity | 0.08 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.916 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.942 | IGC50 | 3.534 |
| LC50FM | 1.633 | LC50DM | -0.145 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.369 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.837 | NR-Aromatase | 0.076 |
| NR-ER | 0.362 | NR-ER-LBD | 0.352 |
| NR-PPAR-gamma | 0.166 | SR-ARE | 0.879 |
| SR-ATAD5 | 0.405 | SR-HSE | 0.284 |
| SR-MMP | 0.082 | SR-p53 | 0.211 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.