Compound information
- Natural Products
- ZC649431
- Molecular Formula
- C14H18N6O
- Molecular Weight
- 286.154209196 g/mol
- Structure
-
- IUPAC Name
- 4-(1-methylpyrazol-4-yl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C14H18N6O/c1-18-11-13(10-16-18)19-5-7-20(8-6-19)14(21)17-12-3-2-4-15-9-12/h2-4,9-11H,5-8H2,1H3,(H,17,21)
- InChI Key
- SUUFMNKPSYLEEK-UHFFFAOYSA-N
- SMILES
- Cn1cc(N2CCN(C(=O)Nc3cccnc3)CC2)cn1
- Source
- ZINC000072732083
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.29 Å2 | LogP | 0.679 |
| LogS | -1.553 | LogD | 1.068 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.183 | Pgp substrate | 0.697 |
| HIA | 0.962 | F20 % | 0.988 |
| F30 % | 0.932 | Caco-2 | -4.829 |
| MDCK | -5.359 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.626 | PPB | 74.013 |
| VD | 0.79 | Fu | 0.272 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.151 | CYP1A2 substrate | 0.722 |
| CYP2A6 substrate | 0.662 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.099 | CYP2C19 substrate | 0.742 |
| CYP2C8 substrate | 0.723 | CYP2C9 inhibitor | 0.316 |
| CYP2C9 substrate | 0.359 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.939 |
| CYP3A4 inhibitor | 0.251 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.913 | CL | 7.144 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.079 | Hepatotoxicity | 0.697 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.602 |
| FDAMDD | 0.486 | Skin Sensitization | 0.641 |
| Carcinogenicity | 0.93 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.452 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.64 | IGC50 | 1.859 |
| LC50FM | -9.652 | LC50DM | -8.142 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.202 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.624 | NR-Aromatase | 0.023 |
| NR-ER | 0.416 | NR-ER-LBD | 0.28 |
| NR-PPAR-gamma | 0.187 | SR-ARE | 0.474 |
| SR-ATAD5 | 0.545 | SR-HSE | 0.075 |
| SR-MMP | 0.01 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.