Compound information
- Natural Products
- ZC600092
- Molecular Formula
- C20H25N5O2
- Molecular Weight
- 367.20082504 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-[(1S)-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-/m0/s1
- InChI Key
- PVHLOIIZTWYOGZ-INIZCTEOSA-N
- SMILES
- C[C@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1cccnc1
- Source
- ZINC000079492782
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 | 1.404 |
| LogS | -2.126 | LogD | 1.792 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.005 | Pgp substrate | 0.985 |
| HIA | 0.072 | F20 % | 0.701 |
| F30 % | 0.327 | Caco-2 | -6.19 |
| MDCK | -5.77 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.62 | PPB | 49.953 |
| VD | 0.78 | Fu | 0.689 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.72 |
| CYP2A6 substrate | 0.912 | CYP2B6 substrate | 0.845 |
| CYP2C19 inhibitor | 0.56 | CYP2C19 substrate | 0.889 |
| CYP2C8 substrate | 0.823 | CYP2C9 inhibitor | 0.134 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.456 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.481 |
| CYP3A4 inhibitor | 0.047 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.852 | CL | 7.678 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.158 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.803 |
| FDAMDD | 0.238 | Skin Sensitization | 0.902 |
| Carcinogenicity | 0.039 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.653 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.071 | IGC50 | 2.919 |
| LC50FM | -0.035 | LC50DM | -2.223 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.29 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.195 | NR-Aromatase | 0.018 |
| NR-ER | 0.354 | NR-ER-LBD | 0.3 |
| NR-PPAR-gamma | 0.152 | SR-ARE | 0.531 |
| SR-ATAD5 | 0.377 | SR-HSE | 0.118 |
| SR-MMP | 0.008 | SR-p53 | 0.04 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.