Compound information
- Natural Products
- ZC2244266
- Molecular Formula
- C21H28N4O
- Molecular Weight
- 352.226311516 g/mol
- Structure
-
- IUPAC Name
- N-(4-tert-butylphenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C21H28N4O/c1-21(2,3)18-6-8-19(9-7-18)23-20(26)25-13-11-24(12-14-25)16-17-5-4-10-22-15-17/h4-10,15H,11-14,16H2,1-3H3,(H,23,26)
- InChI Key
- IRKYQSGPJCLIDW-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1ccc(NC(=O)N2CCN(Cc3cccnc3)CC2)cc1
- Source
- ZINC000040096405
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 3.315 |
| LogS | -3.151 | LogD | 3.384 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.959 |
| HIA | 0.363 | F20 % | 0.715 |
| F30 % | 0.63 | Caco-2 | -4.871 |
| MDCK | -5.168 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.14 | PPB | 80.41 |
| VD | 1.285 | Fu | 0.588 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.038 | CYP1A2 substrate | 0.64 |
| CYP2A6 substrate | 0.785 | CYP2B6 substrate | 0.779 |
| CYP2C19 inhibitor | 0.886 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.747 | CYP2C9 inhibitor | 0.896 |
| CYP2C9 substrate | 0.821 | CYP2D6 inhibitor | 0.663 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.763 |
| CYP3A4 inhibitor | 0.104 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.38 | CL | 11.652 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.833 | Hepatotoxicity | 0.755 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.909 |
| FDAMDD | 0.749 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.076 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.996 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.899 | IGC50 | 3.756 |
| LC50FM | 3.113 | LC50DM | 0.716 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.384 | NR-AR-LBD | 0.234 |
| NR-AhR | 0.783 | NR-Aromatase | 0.094 |
| NR-ER | 0.254 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.181 | SR-ARE | 0.873 |
| SR-ATAD5 | 0.36 | SR-HSE | 0.137 |
| SR-MMP | 0.218 | SR-p53 | 0.079 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.