Compound information
- Natural Products
- ZC598944
- Molecular Formula
- C20H25N5O2
- Molecular Weight
- 367.20082504 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-[(1R)-1-methyl-2-oxo-2-(3-pyridylamino)ethyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H25N5O2/c1-16(19(26)23-18-8-5-9-21-14-18)22-20(27)25-12-10-24(11-13-25)15-17-6-3-2-4-7-17/h2-9,14,16H,10-13,15H2,1H3,(H,22,27)(H,23,26)/t16-/m1/s1
- InChI Key
- PVHLOIIZTWYOGZ-MRXNPFEDSA-N
- SMILES
- C[C@@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1cccnc1
- Source
- ZINC000080332334
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 77.57 Å2 | LogP | 1.37 |
| LogS | -1.944 | LogD | 1.749 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.983 |
| HIA | 0.093 | F20 % | 0.592 |
| F30 % | 0.281 | Caco-2 | -5.947 |
| MDCK | -5.683 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.603 | PPB | 46.967 |
| VD | 0.712 | Fu | 0.708 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.712 |
| CYP2A6 substrate | 0.889 | CYP2B6 substrate | 0.747 |
| CYP2C19 inhibitor | 0.709 | CYP2C19 substrate | 0.734 |
| CYP2C8 substrate | 0.753 | CYP2C9 inhibitor | 0.706 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.901 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.92 |
| CYP3A4 inhibitor | 0.037 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.87 | CL | 6.944 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.035 | Hepatotoxicity | 0.177 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.704 |
| FDAMDD | 0.23 | Skin Sensitization | 0.955 |
| Carcinogenicity | 0.033 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.506 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.203 | IGC50 | 2.71 |
| LC50FM | 0.034 | LC50DM | -3.27 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.362 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.13 | NR-Aromatase | 0.018 |
| NR-ER | 0.348 | NR-ER-LBD | 0.274 |
| NR-PPAR-gamma | 0.147 | SR-ARE | 0.549 |
| SR-ATAD5 | 0.334 | SR-HSE | 0.082 |
| SR-MMP | 0.008 | SR-p53 | 0.052 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.