Compound information
- Natural Products
- ZC2682812
- Molecular Formula
- C19H21BrClN3O2
- Molecular Weight
- 437.050566692 g/mol
- Structure
-
- IUPAC Name
- N-(4-bromo-2-chloro-phenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C19H21BrClN3O2/c1-26-16-4-2-3-14(11-16)13-23-7-9-24(10-8-23)19(25)22-18-6-5-15(20)12-17(18)21/h2-6,11-12H,7-10,13H2,1H3,(H,22,25)
- InChI Key
- JBCSYXQSYRMCHD-UHFFFAOYSA-N
- SMILES
- COc1cccc(CN2CCN(C(=O)Nc3ccc(Br)cc3Cl)CC2)c1
- Source
- ZINC000020274203
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 4.201 |
| LogS | -4.52 | LogD | 4.197 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.904 |
| HIA | 0.963 | F20 % | 0.987 |
| F30 % | 0.981 | Caco-2 | -4.602 |
| MDCK | -4.837 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.813 | PPB | 99.969 |
| VD | 1.424 | Fu | 1.425 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.024 | CYP1A2 substrate | 0.763 |
| CYP2A6 substrate | 0.798 | CYP2B6 substrate | 0.617 |
| CYP2C19 inhibitor | 0.981 | CYP2C19 substrate | 0.952 |
| CYP2C8 substrate | 0.914 | CYP2C9 inhibitor | 0.842 |
| CYP2C9 substrate | 0.131 | CYP2D6 inhibitor | 0.992 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.848 |
| CYP3A4 inhibitor | 0.581 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.295 | CL | 8.909 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.997 | Hepatotoxicity | 0.899 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.697 |
| FDAMDD | 0.778 | Skin Sensitization | 0.92 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.952 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.599 | IGC50 | 3.817 |
| LC50FM | 4.002 | LC50DM | 3.569 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.43 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.667 | NR-Aromatase | 0.029 |
| NR-ER | 0.36 | NR-ER-LBD | 0.322 |
| NR-PPAR-gamma | 0.175 | SR-ARE | 0.868 |
| SR-ATAD5 | 0.394 | SR-HSE | 0.104 |
| SR-MMP | 0.023 | SR-p53 | 0.112 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.