Compound information
- Natural Products
- ZC1545660
- Molecular Formula
- C20H25FN6O
- Molecular Weight
- 384.20738764 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-(2-methyl-6-pyrrolidin-1-yl-pyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H25FN6O/c1-15-22-18(25-8-4-5-9-25)14-19(23-15)26-10-12-27(13-11-26)20(28)24-17-7-3-2-6-16(17)21/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,24,28)
- InChI Key
- QPZUDVKTLZANJE-UHFFFAOYSA-N
- SMILES
- Cc1nc(N2CCCC2)cc(N2CCN(C(=O)Nc3ccccc3F)CC2)n1
- Source
- ZINC000033318538
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.6 Å2 | LogP | 4.039 |
| LogS | -5.332 | LogD | 3.089 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.253 | Pgp substrate | 0.986 |
| HIA | 0.967 | F20 % | 0.739 |
| F30 % | 0.967 | Caco-2 | -4.737 |
| MDCK | -5.422 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.08 | PPB | 94.694 |
| VD | 0.651 | Fu | 1.61 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.344 | CYP1A2 substrate | 0.679 |
| CYP2A6 substrate | 0.316 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.695 | CYP2C19 substrate | 0.891 |
| CYP2C8 substrate | 0.782 | CYP2C9 inhibitor | 0.301 |
| CYP2C9 substrate | 0.822 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.531 |
| CYP3A4 inhibitor | 0.12 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.384 | CL | 3.726 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.783 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.075 | Rat Oral Acute Toxicity | 0.631 |
| FDAMDD | 0.719 | Skin Sensitization | 0.039 |
| Carcinogenicity | 0.794 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.977 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.298 | IGC50 | 2.783 |
| LC50FM | -6.385 | LC50DM | -8.272 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.666 | NR-AR-LBD | 0.246 |
| NR-AhR | 0.665 | NR-Aromatase | 0.025 |
| NR-ER | 0.553 | NR-ER-LBD | 0.288 |
| NR-PPAR-gamma | 0.305 | SR-ARE | 0.875 |
| SR-ATAD5 | 0.749 | SR-HSE | 0.079 |
| SR-MMP | 0.032 | SR-p53 | 0.555 |
Similar covalent drugs
No similar covalent drugs found for this compound.