Compound information
- Natural Products
- ZC1451293
- Molecular Formula
- C20H26N6O
- Molecular Weight
- 366.216809452 g/mol
- Structure
-
- IUPAC Name
- 4-(2-methyl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C20H26N6O/c1-16-21-18(24-9-5-6-10-24)15-19(22-16)25-11-13-26(14-12-25)20(27)23-17-7-3-2-4-8-17/h2-4,7-8,15H,5-6,9-14H2,1H3,(H,23,27)
- InChI Key
- BNMHMLWVLMZQRA-UHFFFAOYSA-N
- SMILES
- Cc1nc(N2CCCC2)cc(N2CCN(C(=O)Nc3ccccc3)CC2)n1
- Source
- ZINC000021795044
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.6 Å2 | LogP | 3.856 |
| LogS | -4.997 | LogD | 3.062 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.101 | Pgp substrate | 0.983 |
| HIA | 0.966 | F20 % | 0.772 |
| F30 % | 0.947 | Caco-2 | -4.846 |
| MDCK | -5.511 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.285 | PPB | 95.217 |
| VD | 0.643 | Fu | 1.515 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.329 | CYP1A2 substrate | 0.667 |
| CYP2A6 substrate | 0.36 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.941 | CYP2C19 substrate | 0.902 |
| CYP2C8 substrate | 0.734 | CYP2C9 inhibitor | 0.348 |
| CYP2C9 substrate | 0.259 | CYP2D6 inhibitor | 0.096 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.358 |
| CYP3A4 inhibitor | 0.108 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.535 | CL | 3.765 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.824 | Hepatotoxicity | 0.883 |
| Mutagenicity | 0.114 | Rat Oral Acute Toxicity | 0.601 |
| FDAMDD | 0.733 | Skin Sensitization | 0.035 |
| Carcinogenicity | 0.81 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.287 | IGC50 | 3.083 |
| LC50FM | -3.844 | LC50DM | -7.336 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.662 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.685 | NR-Aromatase | 0.025 |
| NR-ER | 0.605 | NR-ER-LBD | 0.275 |
| NR-PPAR-gamma | 0.304 | SR-ARE | 0.889 |
| SR-ATAD5 | 0.762 | SR-HSE | 0.087 |
| SR-MMP | 0.046 | SR-p53 | 0.588 |
Similar covalent drugs
No similar covalent drugs found for this compound.