Compound information
- Natural Products
- ZC1854868
- Molecular Formula
- C21H28N6O
- Molecular Weight
- 380.232459516 g/mol
- Structure
-
- IUPAC Name
- 4-(2-methyl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C21H28N6O/c1-16-7-3-4-8-18(16)24-21(28)27-13-11-26(12-14-27)20-15-19(22-17(2)23-20)25-9-5-6-10-25/h3-4,7-8,15H,5-6,9-14H2,1-2H3,(H,24,28)
- InChI Key
- PKSDROJLCJAWIY-UHFFFAOYSA-N
- SMILES
- Cc1nc(N2CCCC2)cc(N2CCN(C(=O)Nc3ccccc3C)CC2)n1
- Source
- ZINC000082230300
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 | 4.051 |
| LogS | -5.211 | LogD | 3.063 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.191 | Pgp substrate | 0.987 |
| HIA | 0.967 | F20 % | 0.587 |
| F30 % | 0.956 | Caco-2 | -4.707 |
| MDCK | -5.468 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.145 | PPB | 94.423 |
| VD | 0.658 | Fu | 1.607 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.249 | CYP1A2 substrate | 0.69 |
| CYP2A6 substrate | 0.335 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.729 | CYP2C19 substrate | 0.891 |
| CYP2C8 substrate | 0.783 | CYP2C9 inhibitor | 0.187 |
| CYP2C9 substrate | 0.755 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.502 |
| CYP3A4 inhibitor | 0.281 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.409 | CL | 3.919 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.354 | Hepatotoxicity | 0.906 |
| Mutagenicity | 0.051 | Rat Oral Acute Toxicity | 0.663 |
| FDAMDD | 0.766 | Skin Sensitization | 0.016 |
| Carcinogenicity | 0.82 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.982 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.285 | IGC50 | 2.848 |
| LC50FM | -3.961 | LC50DM | -7.572 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.634 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.708 | NR-Aromatase | 0.024 |
| NR-ER | 0.544 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.295 | SR-ARE | 0.882 |
| SR-ATAD5 | 0.747 | SR-HSE | 0.081 |
| SR-MMP | 0.03 | SR-p53 | 0.547 |
Similar covalent drugs
No similar covalent drugs found for this compound.