Compound information
- Natural Products
- ZC963328
- Molecular Formula
- C16H18ClN5O
- Molecular Weight
- 331.119987876 g/mol
- Structure
-
- IUPAC Name
- 4-[(6-chloro-3-pyridyl)methyl]-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H18ClN5O/c17-15-4-3-13(10-19-15)12-21-6-8-22(9-7-21)16(23)20-14-2-1-5-18-11-14/h1-5,10-11H,6-9,12H2,(H,20,23)
- InChI Key
- UUWJLXFBPDNDRK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(Cc2ccc(Cl)nc2)CC1
- Source
- ZINC000095397903
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 1.235 |
| LogS | -1.84 | LogD | 1.728 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.265 | Pgp substrate | 0.88 |
| HIA | 0.959 | F20 % | 0.982 |
| F30 % | 0.967 | Caco-2 | -5.01 |
| MDCK | -5.176 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.468 | PPB | 58.983 |
| VD | 1.197 | Fu | 0.256 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.16 | CYP1A2 substrate | 0.748 |
| CYP2A6 substrate | 0.824 | CYP2B6 substrate | 0.748 |
| CYP2C19 inhibitor | 0.393 | CYP2C19 substrate | 0.815 |
| CYP2C8 substrate | 0.861 | CYP2C9 inhibitor | 0.609 |
| CYP2C9 substrate | 0.751 | CYP2D6 inhibitor | 0.546 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.833 |
| CYP3A4 inhibitor | 0.167 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.623 | CL | 11.962 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.08 | Hepatotoxicity | 0.505 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.864 |
| FDAMDD | 0.606 | Skin Sensitization | 0.927 |
| Carcinogenicity | 0.13 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.755 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.592 | IGC50 | 2.4 |
| LC50FM | -3.968 | LC50DM | -4.055 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.274 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.766 | NR-Aromatase | 0.028 |
| NR-ER | 0.345 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.144 | SR-ARE | 0.833 |
| SR-ATAD5 | 0.311 | SR-HSE | 0.179 |
| SR-MMP | 0.015 | SR-p53 | 0.058 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.