Compound information
- Natural Products
- ZC1218850
- Molecular Formula
- C21H28FN7O
- Molecular Weight
- 413.233936736 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C21H28FN7O/c1-16-23-19(27-9-7-26(2)8-10-27)15-20(24-16)28-11-13-29(14-12-28)21(30)25-18-6-4-3-5-17(18)22/h3-6,15H,7-14H2,1-2H3,(H,25,30)
- InChI Key
- OJHSMJFOHAWGTG-UHFFFAOYSA-N
- SMILES
- Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)Nc3ccccc3F)CC2)n1
- Source
- ZINC000072139198
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 67.84 Å2 | LogP | 2.956 |
| LogS | -3.785 | LogD | 2.811 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.361 | Pgp substrate | 0.996 |
| HIA | 0.967 | F20 % | 0.797 |
| F30 % | 0.961 | Caco-2 | -4.802 |
| MDCK | -5.426 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.976 | PPB | 86.14 |
| VD | 1.532 | Fu | 0.799 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.023 | CYP1A2 substrate | 0.725 |
| CYP2A6 substrate | 0.285 | CYP2B6 substrate | 0.681 |
| CYP2C19 inhibitor | 0.275 | CYP2C19 substrate | 0.877 |
| CYP2C8 substrate | 0.863 | CYP2C9 inhibitor | 0.06 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.522 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.173 | CL | 4.275 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.077 | Hepatotoxicity | 0.919 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.66 |
| FDAMDD | 0.723 | Skin Sensitization | 0.018 |
| Carcinogenicity | 0.646 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.102 | IGC50 | 2.214 |
| LC50FM | -9.066 | LC50DM | -12.283 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.647 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.636 | NR-Aromatase | 0.014 |
| NR-ER | 0.313 | NR-ER-LBD | 0.265 |
| NR-PPAR-gamma | 0.149 | SR-ARE | 0.771 |
| SR-ATAD5 | 0.443 | SR-HSE | 0.071 |
| SR-MMP | 0.009 | SR-p53 | 0.164 |
Similar covalent drugs
No similar covalent drugs found for this compound.