Compound information
- Natural Products
- ZC1850016
- Molecular Formula
- C21H28N6O
- Molecular Weight
- 380.232459516 g/mol
- Structure
-
- IUPAC Name
- 4-(6-methyl-2-pyrrolidin-1-yl-pyrimidin-4-yl)-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C21H28N6O/c1-16-7-3-4-8-18(16)23-21(28)27-13-11-25(12-14-27)19-15-17(2)22-20(24-19)26-9-5-6-10-26/h3-4,7-8,15H,5-6,9-14H2,1-2H3,(H,23,28)
- InChI Key
- UHJXCQPLXVGQHH-UHFFFAOYSA-N
- SMILES
- Cc1cc(N2CCN(C(=O)Nc3ccccc3C)CC2)nc(N2CCCC2)n1
- Source
- ZINC000064800086
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.6 Å2 | LogP | 4.176 |
| LogS | -5.006 | LogD | 3.234 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.419 | Pgp substrate | 0.973 |
| HIA | 0.963 | F20 % | 0.958 |
| F30 % | 0.981 | Caco-2 | -4.603 |
| MDCK | -5.502 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.244 | PPB | 96.439 |
| VD | 0.601 | Fu | 1.778 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.382 | CYP1A2 substrate | 0.697 |
| CYP2A6 substrate | 0.353 | CYP2B6 substrate | 0.687 |
| CYP2C19 inhibitor | 0.816 | CYP2C19 substrate | 0.894 |
| CYP2C8 substrate | 0.788 | CYP2C9 inhibitor | 0.279 |
| CYP2C9 substrate | 0.909 | CYP2D6 inhibitor | 0.031 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.472 |
| CYP3A4 inhibitor | 0.425 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.395 | CL | 3.684 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.711 | Hepatotoxicity | 0.719 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.461 |
| FDAMDD | 0.766 | Skin Sensitization | 0.268 |
| Carcinogenicity | 0.923 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.961 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.216 | IGC50 | 2.989 |
| LC50FM | -2.779 | LC50DM | -6.017 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.574 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.729 | NR-Aromatase | 0.026 |
| NR-ER | 0.522 | NR-ER-LBD | 0.272 |
| NR-PPAR-gamma | 0.276 | SR-ARE | 0.871 |
| SR-ATAD5 | 0.665 | SR-HSE | 0.079 |
| SR-MMP | 0.023 | SR-p53 | 0.503 |
Similar covalent drugs
No similar covalent drugs found for this compound.