Compound information
- Natural Products
- ZC2185993
- Molecular Formula
- C21H22N4O
- Molecular Weight
- 346.179361324 g/mol
- Structure
-
- IUPAC Name
- 4-(4-isoquinolyl)-N-(m-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C21H22N4O/c1-16-5-4-7-18(13-16)23-21(26)25-11-9-24(10-12-25)20-15-22-14-17-6-2-3-8-19(17)20/h2-8,13-15H,9-12H2,1H3,(H,23,26)
- InChI Key
- SRLNSLDIMJKJMB-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCN(c3cncc4ccccc34)CC2)c1
- Source
- ZINC000559190193
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 3.911 |
| LogS | -4.191 | LogD | 3.976 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.465 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.83 | Caco-2 | -4.992 |
| MDCK | -4.844 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 99.406 |
| VD | 0.916 | Fu | 1.593 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.908 | CYP1A2 substrate | 0.849 |
| CYP2A6 substrate | 0.558 | CYP2B6 substrate | 0.711 |
| CYP2C19 inhibitor | 0.861 | CYP2C19 substrate | 0.859 |
| CYP2C8 substrate | 0.861 | CYP2C9 inhibitor | 0.558 |
| CYP2C9 substrate | 0.716 | CYP2D6 inhibitor | 0.43 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.974 |
| CYP3A4 inhibitor | 0.925 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.759 | CL | 6.754 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.959 | Hepatotoxicity | 0.841 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.662 |
| FDAMDD | 0.673 | Skin Sensitization | 0.968 |
| Carcinogenicity | 0.87 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.771 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.289 | IGC50 | 3.861 |
| LC50FM | -3.507 | LC50DM | -6.27 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.516 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.926 | NR-Aromatase | 0.089 |
| NR-ER | 0.672 | NR-ER-LBD | 0.341 |
| NR-PPAR-gamma | 0.563 | SR-ARE | 0.882 |
| SR-ATAD5 | 0.713 | SR-HSE | 0.217 |
| SR-MMP | 0.384 | SR-p53 | 0.752 |
Similar covalent drugs
No similar covalent drugs found for this compound.