Compound information
- Natural Products
- ZC2025198
- Molecular Formula
- C20H23F3N6O2
- Molecular Weight
- 436.183458636 g/mol
- Structure
-
- IUPAC Name
- 4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H23F3N6O2/c21-20(22,23)31-16-5-3-15(4-6-16)26-19(30)29-11-9-28(10-12-29)18-13-17(24-14-25-18)27-7-1-2-8-27/h3-6,13-14H,1-2,7-12H2,(H,26,30)
- InChI Key
- DLAOLBAJWHJLQQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2cc(N3CCCC3)ncn2)CC1
- Source
- ZINC000036708261
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 11 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 73.83 Å2 | LogP | 4.717 |
| LogS | -5.936 | LogD | 3.731 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.052 | Pgp substrate | 0.993 |
| HIA | 0.971 | F20 % | 0.982 |
| F30 % | 0.971 | Caco-2 | -4.945 |
| MDCK | -4.856 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.019 | PPB | 92.42 |
| VD | 1.159 | Fu | 1.637 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.577 | CYP1A2 substrate | 0.582 |
| CYP2A6 substrate | 0.297 | CYP2B6 substrate | 0.727 |
| CYP2C19 inhibitor | 0.618 | CYP2C19 substrate | 0.917 |
| CYP2C8 substrate | 0.716 | CYP2C9 inhibitor | 0.708 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.063 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.904 |
| CYP3A4 inhibitor | 0.077 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.333 | CL | 4.733 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.958 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.038 | Rat Oral Acute Toxicity | 0.393 |
| FDAMDD | 0.738 | Skin Sensitization | 0.313 |
| Carcinogenicity | 0.61 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.99 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.673 | IGC50 | 3.703 |
| LC50FM | -15.51 | LC50DM | -9.176 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.765 | NR-AR-LBD | 0.279 |
| NR-AhR | 0.508 | NR-Aromatase | 0.343 |
| NR-ER | 0.688 | NR-ER-LBD | 0.355 |
| NR-PPAR-gamma | 0.333 | SR-ARE | 0.899 |
| SR-ATAD5 | 0.752 | SR-HSE | 0.103 |
| SR-MMP | 0.169 | SR-p53 | 0.804 |
Similar covalent drugs
No similar covalent drugs found for this compound.