Compound information
- Natural Products
- ZC1053806
- Molecular Formula
- C19H21N7O2
- Molecular Weight
- 379.175672912 g/mol
- Structure
-
- IUPAC Name
- 4-(6-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H21N7O2/c1-28-16-4-2-15(3-5-16)23-19(27)25-10-8-24(9-11-25)17-12-18(22-13-21-17)26-7-6-20-14-26/h2-7,12-14H,8-11H2,1H3,(H,23,27)
- InChI Key
- SDBAFWBPNQWYTQ-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1
- Source
- ZINC000067602035
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 88.41 Å2 | LogP | 1.841 |
| LogS | -4.059 | LogD | 2.404 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.074 | Pgp substrate | 0.897 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.945 | Caco-2 | -4.853 |
| MDCK | -5.378 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.132 | PPB | 92.934 |
| VD | 0.85 | Fu | 0.905 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.976 | CYP1A2 substrate | 0.698 |
| CYP2A6 substrate | 0.172 | CYP2B6 substrate | 0.598 |
| CYP2C19 inhibitor | 0.386 | CYP2C19 substrate | 0.713 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.379 |
| CYP2C9 substrate | 0.853 | CYP2D6 inhibitor | 0.786 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.505 |
| CYP3A4 inhibitor | 0.944 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.921 | CL | 6.959 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.627 | Hepatotoxicity | 0.802 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.461 |
| FDAMDD | 0.737 | Skin Sensitization | 0.078 |
| Carcinogenicity | 0.794 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.931 | IGC50 | 2.665 |
| LC50FM | -16.696 | LC50DM | -8.657 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.536 | NR-AR-LBD | 0.264 |
| NR-AhR | 0.654 | NR-Aromatase | 0.052 |
| NR-ER | 0.745 | NR-ER-LBD | 0.329 |
| NR-PPAR-gamma | 0.343 | SR-ARE | 0.893 |
| SR-ATAD5 | 0.821 | SR-HSE | 0.076 |
| SR-MMP | 0.038 | SR-p53 | 0.655 |
Similar covalent drugs
No similar covalent drugs found for this compound.