Compound information
- Natural Products
- ZC673192
- Molecular Formula
- C21H28N6O2
- Molecular Weight
- 396.227374136 g/mol
- Structure
-
- IUPAC Name
- [4-(4-benzylpiperazine-1-carbonyl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
- InChI
- InChI=1S/C21H28N6O2/c1-23-8-7-19(22-23)20(28)25-13-15-27(16-14-25)21(29)26-11-9-24(10-12-26)17-18-5-3-2-4-6-18/h2-8H,9-17H2,1H3
- InChI Key
- HYZQHIDMWCDWIF-UHFFFAOYSA-N
- SMILES
- Cn1ccc(C(=O)N2CCN(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)n1
- Source
- ZINC000585138352
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 64.92 Å2 | LogP | 0.862 |
| LogS | -2.325 | LogD | 0.906 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.993 |
| HIA | 0.969 | F20 % | 0.0 |
| F30 % | 0.001 | Caco-2 | -4.506 |
| MDCK | -4.889 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.041 | PPB | 53.116 |
| VD | 0.834 | Fu | 0.826 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.641 |
| CYP2A6 substrate | 0.544 | CYP2B6 substrate | 0.731 |
| CYP2C19 inhibitor | 0.573 | CYP2C19 substrate | 0.645 |
| CYP2C8 substrate | 0.651 | CYP2C9 inhibitor | 0.241 |
| CYP2C9 substrate | 0.32 | CYP2D6 inhibitor | 0.064 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.642 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.698 | CL | 3.329 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.813 |
| Mutagenicity | 0.129 | Rat Oral Acute Toxicity | 0.975 |
| FDAMDD | 0.364 | Skin Sensitization | 0.512 |
| Carcinogenicity | 0.384 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.017 | Respiratory Toxicity | 0.594 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.091 | IGC50 | 2.082 |
| LC50FM | -15.87 | LC50DM | -10.213 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.536 | NR-AR-LBD | 0.258 |
| NR-AhR | 0.271 | NR-Aromatase | 0.009 |
| NR-ER | 0.324 | NR-ER-LBD | 0.314 |
| NR-PPAR-gamma | 0.08 | SR-ARE | 0.188 |
| SR-ATAD5 | 0.321 | SR-HSE | 0.127 |
| SR-MMP | 0.008 | SR-p53 | 0.054 |
Similar covalent drugs
No similar covalent drugs found for this compound.