Compound information
- Natural Products
- ZC2519001
- Molecular Formula
- C17H18BrClN4O
- Molecular Weight
- 408.035250976 g/mol
- Structure
-
- IUPAC Name
- N-(4-bromo-2-chloro-phenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18BrClN4O/c18-14-3-4-16(15(19)10-14)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
- KJQSILWRXTZXNV-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Br)cc1Cl)N1CCN(Cc2cccnc2)CC1
- Source
- ZINC000013324371
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 | 3.255 |
| LogS | -2.93 | LogD | 3.316 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.9 | Pgp substrate | 0.2 |
| HIA | 0.963 | F20 % | 0.989 |
| F30 % | 0.98 | Caco-2 | -4.598 |
| MDCK | -4.834 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.864 | PPB | 95.388 |
| VD | 1.291 | Fu | 0.773 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.186 | CYP1A2 substrate | 0.8 |
| CYP2A6 substrate | 0.843 | CYP2B6 substrate | 0.756 |
| CYP2C19 inhibitor | 0.887 | CYP2C19 substrate | 0.904 |
| CYP2C8 substrate | 0.923 | CYP2C9 inhibitor | 0.898 |
| CYP2C9 substrate | 0.727 | CYP2D6 inhibitor | 0.994 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.883 |
| CYP3A4 inhibitor | 0.666 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.411 | CL | 9.806 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.927 | Hepatotoxicity | 0.875 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.786 |
| FDAMDD | 0.821 | Skin Sensitization | 0.915 |
| Carcinogenicity | 0.102 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.898 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.593 | IGC50 | 3.36 |
| LC50FM | 3.095 | LC50DM | 1.24 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.325 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.773 | NR-Aromatase | 0.034 |
| NR-ER | 0.344 | NR-ER-LBD | 0.314 |
| NR-PPAR-gamma | 0.169 | SR-ARE | 0.855 |
| SR-ATAD5 | 0.357 | SR-HSE | 0.257 |
| SR-MMP | 0.017 | SR-p53 | 0.083 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.