Compound information
- Natural Products
- ZC1217748
- Molecular Formula
- C22H31N7O
- Molecular Weight
- 409.259008612 g/mol
- Structure
-
- IUPAC Name
- 4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C22H31N7O/c1-17-6-4-5-7-19(17)25-22(30)29-14-12-28(13-15-29)21-16-20(23-18(2)24-21)27-10-8-26(3)9-11-27/h4-7,16H,8-15H2,1-3H3,(H,25,30)
- InChI Key
- QBDNSOGEUGLXQA-UHFFFAOYSA-N
- SMILES
- Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)Nc3ccccc3C)CC2)n1
- Source
- ZINC000067629528
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 67.84 Å2 | LogP | 3.028 |
| LogS | -3.788 | LogD | 2.816 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.33 | Pgp substrate | 0.996 |
| HIA | 0.966 | F20 % | 0.676 |
| F30 % | 0.951 | Caco-2 | -4.789 |
| MDCK | -5.487 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 86.053 |
| VD | 1.523 | Fu | 0.921 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.731 |
| CYP2A6 substrate | 0.298 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.288 | CYP2C19 substrate | 0.878 |
| CYP2C8 substrate | 0.863 | CYP2C9 inhibitor | 0.038 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.506 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.198 | CL | 4.371 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.024 | Hepatotoxicity | 0.791 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.711 |
| FDAMDD | 0.778 | Skin Sensitization | 0.006 |
| Carcinogenicity | 0.714 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.992 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.073 | IGC50 | 2.267 |
| LC50FM | -6.689 | LC50DM | -11.698 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.624 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.675 | NR-Aromatase | 0.014 |
| NR-ER | 0.299 | NR-ER-LBD | 0.267 |
| NR-PPAR-gamma | 0.157 | SR-ARE | 0.764 |
| SR-ATAD5 | 0.431 | SR-HSE | 0.071 |
| SR-MMP | 0.009 | SR-p53 | 0.166 |
Similar covalent drugs
No similar covalent drugs found for this compound.