Compound information
- Natural Products
- ZC1542443
- Molecular Formula
- C20H25FN6O
- Molecular Weight
- 384.20738764 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(2-methyl-6-pyrrolidin-1-yl-pyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H25FN6O/c1-15-22-18(25-7-2-3-8-25)14-19(23-15)26-9-11-27(12-10-26)20(28)24-17-6-4-5-16(21)13-17/h4-6,13-14H,2-3,7-12H2,1H3,(H,24,28)
- InChI Key
- TXYUGSQZOZYSQZ-UHFFFAOYSA-N
- SMILES
- Cc1nc(N2CCCC2)cc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)n1
- Source
- ZINC000021795088
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 | 4.058 |
| LogS | -5.154 | LogD | 3.456 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.778 | Pgp substrate | 0.978 |
| HIA | 0.967 | F20 % | 0.935 |
| F30 % | 0.982 | Caco-2 | -4.886 |
| MDCK | -5.459 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.237 | PPB | 97.751 |
| VD | 0.983 | Fu | 1.503 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.138 | CYP1A2 substrate | 0.674 |
| CYP2A6 substrate | 0.434 | CYP2B6 substrate | 0.585 |
| CYP2C19 inhibitor | 0.946 | CYP2C19 substrate | 0.935 |
| CYP2C8 substrate | 0.78 | CYP2C9 inhibitor | 0.354 |
| CYP2C9 substrate | 0.076 | CYP2D6 inhibitor | 0.211 |
| CYP2D6 substrate | 0.945 | CYP2E1 substrate | 0.273 |
| CYP3A4 inhibitor | 0.462 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.352 | CL | 3.796 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.854 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.421 |
| FDAMDD | 0.801 | Skin Sensitization | 0.057 |
| Carcinogenicity | 0.91 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.353 | IGC50 | 2.794 |
| LC50FM | -7.465 | LC50DM | -6.613 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.655 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.693 | NR-Aromatase | 0.026 |
| NR-ER | 0.577 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.31 | SR-ARE | 0.883 |
| SR-ATAD5 | 0.753 | SR-HSE | 0.077 |
| SR-MMP | 0.044 | SR-p53 | 0.536 |
Similar covalent drugs
No similar covalent drugs found for this compound.