Compound information
- Natural Products
- ZC2013622
- Molecular Formula
- C20H23F3N6O
- Molecular Weight
- 420.188544016 g/mol
- Structure
-
- IUPAC Name
- N-(6-pyrrolidin-1-yl-3-pyridyl)-4-[5-(trifluoromethyl)-2-pyridyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H23F3N6O/c21-20(22,23)15-3-5-17(24-13-15)28-9-11-29(12-10-28)19(30)26-16-4-6-18(25-14-16)27-7-1-2-8-27/h3-6,13-14H,1-2,7-12H2,(H,26,30)
- InChI Key
- MLAKIJDDSJFJJM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(N2CCCC2)nc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
- Source
- ZINC000057995182
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.6 Å2 | LogP | 4.245 |
| LogS | -5.613 | LogD | 3.724 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.912 | Pgp substrate | 0.979 |
| HIA | 0.965 | F20 % | 0.989 |
| F30 % | 0.982 | Caco-2 | -4.787 |
| MDCK | -4.665 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.011 | PPB | 79.027 |
| VD | 1.462 | Fu | 1.444 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.345 | CYP1A2 substrate | 0.532 |
| CYP2A6 substrate | 0.389 | CYP2B6 substrate | 0.648 |
| CYP2C19 inhibitor | 0.713 | CYP2C19 substrate | 0.73 |
| CYP2C8 substrate | 0.729 | CYP2C9 inhibitor | 0.888 |
| CYP2C9 substrate | 0.919 | CYP2D6 inhibitor | 0.053 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.488 |
| CYP3A4 inhibitor | 0.062 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.246 | CL | 3.97 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.756 | Hepatotoxicity | 0.882 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.545 |
| FDAMDD | 0.781 | Skin Sensitization | 0.834 |
| Carcinogenicity | 0.331 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.982 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.483 | IGC50 | 3.495 |
| LC50FM | -18.037 | LC50DM | -10.323 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.661 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.545 | NR-Aromatase | 0.282 |
| NR-ER | 0.614 | NR-ER-LBD | 0.389 |
| NR-PPAR-gamma | 0.469 | SR-ARE | 0.882 |
| SR-ATAD5 | 0.688 | SR-HSE | 0.201 |
| SR-MMP | 0.495 | SR-p53 | 0.843 |
Similar covalent drugs
No similar covalent drugs found for this compound.