Compound information
- Natural Products
- ZC1945291
- Molecular Formula
- C20H25ClN6O
- Molecular Weight
- 400.1778371 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-(2-methyl-6-pyrrolidin-1-yl-pyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H25ClN6O/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
- WNKQTQNQFISFID-UHFFFAOYSA-N
- SMILES
- Cc1nc(N2CCCC2)cc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)n1
- Source
- ZINC000021795112
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 | 4.344 |
| LogS | -5.598 | LogD | 3.379 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.09 | Pgp substrate | 0.96 |
| HIA | 0.967 | F20 % | 0.696 |
| F30 % | 0.965 | Caco-2 | -4.725 |
| MDCK | -5.375 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.125 | PPB | 97.05 |
| VD | 0.672 | Fu | 1.757 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.407 | CYP1A2 substrate | 0.67 |
| CYP2A6 substrate | 0.328 | CYP2B6 substrate | 0.692 |
| CYP2C19 inhibitor | 0.762 | CYP2C19 substrate | 0.891 |
| CYP2C8 substrate | 0.787 | CYP2C9 inhibitor | 0.302 |
| CYP2C9 substrate | 0.79 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.51 |
| CYP3A4 inhibitor | 0.206 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.365 | CL | 3.936 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.913 | Hepatotoxicity | 0.942 |
| Mutagenicity | 0.07 | Rat Oral Acute Toxicity | 0.606 |
| FDAMDD | 0.783 | Skin Sensitization | 0.023 |
| Carcinogenicity | 0.739 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.973 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.215 | IGC50 | 3.397 |
| LC50FM | -5.37 | LC50DM | -7.59 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.682 | NR-AR-LBD | 0.251 |
| NR-AhR | 0.719 | NR-Aromatase | 0.025 |
| NR-ER | 0.561 | NR-ER-LBD | 0.299 |
| NR-PPAR-gamma | 0.319 | SR-ARE | 0.885 |
| SR-ATAD5 | 0.763 | SR-HSE | 0.086 |
| SR-MMP | 0.037 | SR-p53 | 0.714 |
Similar covalent drugs
No similar covalent drugs found for this compound.