Compound information
- Natural Products
- ZC2517310
- Molecular Formula
- C21H27ClN6O
- Molecular Weight
- 414.193487164 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-[2-methyl-6-(1-piperidyl)pyrimidin-4-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C21H27ClN6O/c1-16-23-19(26-9-5-2-6-10-26)15-20(24-16)27-11-13-28(14-12-27)21(29)25-18-8-4-3-7-17(18)22/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,25,29)
- InChI Key
- MVSYKVGHHLOOOC-UHFFFAOYSA-N
- SMILES
- Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)n1
- Source
- ZINC000021795196
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | 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 | 4.71 |
| LogS | -5.768 | LogD | 3.596 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.098 | Pgp substrate | 0.96 |
| HIA | 0.967 | F20 % | 0.7 |
| F30 % | 0.962 | Caco-2 | -4.725 |
| MDCK | -5.395 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.095 | PPB | 96.302 |
| VD | 0.67 | Fu | 1.855 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.296 | CYP1A2 substrate | 0.645 |
| CYP2A6 substrate | 0.315 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.846 | CYP2C19 substrate | 0.888 |
| CYP2C8 substrate | 0.781 | CYP2C9 inhibitor | 0.283 |
| CYP2C9 substrate | 0.566 | CYP2D6 inhibitor | 0.028 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.438 |
| CYP3A4 inhibitor | 0.295 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.325 | CL | 4.194 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.944 | Hepatotoxicity | 0.946 |
| Mutagenicity | 0.077 | Rat Oral Acute Toxicity | 0.56 |
| FDAMDD | 0.786 | Skin Sensitization | 0.036 |
| Carcinogenicity | 0.591 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.973 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.194 | IGC50 | 3.715 |
| LC50FM | -4.73 | LC50DM | -7.229 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.686 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.704 | NR-Aromatase | 0.026 |
| NR-ER | 0.591 | NR-ER-LBD | 0.305 |
| NR-PPAR-gamma | 0.352 | SR-ARE | 0.885 |
| SR-ATAD5 | 0.76 | SR-HSE | 0.089 |
| SR-MMP | 0.056 | SR-p53 | 0.728 |
Similar covalent drugs
No similar covalent drugs found for this compound.