Compound information
- Natural Products
- ZC1377990
- Molecular Formula
- C17H20ClN5O
- Molecular Weight
- 345.13563794 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-chlorophenyl)methyl]-N-(2-methylpyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H20ClN5O/c1-13-19-7-6-16(20-13)21-17(24)23-10-8-22(9-11-23)12-14-2-4-15(18)5-3-14/h2-7H,8-12H2,1H3,(H,19,20,21,24)
- InChI Key
- BZGMRSZEFJKRPY-UHFFFAOYSA-N
- SMILES
- Cc1nccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n1
- Source
- ZINC000332525549
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 2.273 |
| LogS | -2.734 | LogD | 2.609 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.838 | Pgp substrate | 0.989 |
| HIA | 0.969 | F20 % | 0.981 |
| F30 % | 0.95 | Caco-2 | -4.863 |
| MDCK | -5.017 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.763 | PPB | 82.48 |
| VD | 1.088 | Fu | 0.534 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.049 | CYP1A2 substrate | 0.789 |
| CYP2A6 substrate | 0.802 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.678 | CYP2C19 substrate | 0.924 |
| CYP2C8 substrate | 0.903 | CYP2C9 inhibitor | 0.33 |
| CYP2C9 substrate | 0.965 | CYP2D6 inhibitor | 0.908 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.772 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.176 | CL | 7.787 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.774 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.599 |
| FDAMDD | 0.616 | Skin Sensitization | 0.232 |
| Carcinogenicity | 0.407 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.587 | IGC50 | 2.445 |
| LC50FM | -1.052 | LC50DM | -3.382 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.32 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.759 | NR-Aromatase | 0.022 |
| NR-ER | 0.329 | NR-ER-LBD | 0.265 |
| NR-PPAR-gamma | 0.164 | SR-ARE | 0.802 |
| SR-ATAD5 | 0.347 | SR-HSE | 0.074 |
| SR-MMP | 0.011 | SR-p53 | 0.042 |
Similar covalent drugs
No similar covalent drugs found for this compound.