Compound information
- Natural Products
- ZC1471271
- Molecular Formula
- C19H19N5O
- Molecular Weight
- 333.158960228 g/mol
- Structure
-
- IUPAC Name
- 4-(4-isoquinolyl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H19N5O/c25-19(22-16-5-3-7-20-13-16)24-10-8-23(9-11-24)18-14-21-12-15-4-1-2-6-17(15)18/h1-7,12-14H,8-11H2,(H,22,25)
- InChI Key
- MYSGGWJCWPOFAS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(c2cncc3ccccc23)CC1
- Source
- ZINC000252492976
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 2.419 |
| LogS | -3.389 | LogD | 2.584 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.972 | Pgp substrate | 0.218 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.616 | Caco-2 | -5.026 |
| MDCK | -5.262 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.038 | PPB | 94.367 |
| VD | 0.882 | Fu | 0.88 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.946 | CYP1A2 substrate | 0.752 |
| CYP2A6 substrate | 0.486 | CYP2B6 substrate | 0.694 |
| CYP2C19 inhibitor | 0.625 | CYP2C19 substrate | 0.56 |
| CYP2C8 substrate | 0.674 | CYP2C9 inhibitor | 0.773 |
| CYP2C9 substrate | 0.088 | CYP2D6 inhibitor | 0.442 |
| CYP2D6 substrate | 0.963 | CYP2E1 substrate | 0.92 |
| CYP3A4 inhibitor | 0.966 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.855 | CL | 8.161 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.809 | Hepatotoxicity | 0.679 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.892 |
| FDAMDD | 0.471 | Skin Sensitization | 0.941 |
| Carcinogenicity | 0.493 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.808 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.592 | IGC50 | 2.936 |
| LC50FM | -9.2 | LC50DM | -9.068 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.401 | NR-AR-LBD | 0.302 |
| NR-AhR | 0.94 | NR-Aromatase | 0.097 |
| NR-ER | 0.665 | NR-ER-LBD | 0.344 |
| NR-PPAR-gamma | 0.588 | SR-ARE | 0.886 |
| SR-ATAD5 | 0.72 | SR-HSE | 0.359 |
| SR-MMP | 0.209 | SR-p53 | 0.779 |
Similar covalent drugs
No similar covalent drugs found for this compound.