Compound information
- Natural Products
- ZC2060367
- Molecular Formula
- C23H26ClFN4O3
- Molecular Weight
- 460.167746592 g/mol
- Structure
-
- IUPAC Name
- 4-[[(2R)-2-acetamido-3-(3-fluorophenyl)propanoyl]amino]-N-(4-chlorophenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C23H26ClFN4O3/c1-15(30)26-21(14-16-3-2-4-18(25)13-16)22(31)27-20-9-11-29(12-10-20)23(32)28-19-7-5-17(24)6-8-19/h2-8,13,20-21H,9-12,14H2,1H3,(H,26,30)(H,27,31)(H,28,32)/t21-/m1/s1
- InChI Key
- ZSZNECRXDBLOQM-OAQYLSRUSA-N
- SMILES
- CC(=O)N[C@H](Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
- Source
- ZINC000013085222
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 90.54 Å2 | LogP | 3.161 |
| LogS | -4.066 | LogD | 2.971 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.958 |
| HIA | 0.96 | F20 % | 0.975 |
| F30 % | 0.736 | Caco-2 | -5.254 |
| MDCK | -5.292 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.184 | PPB | 28.846 |
| VD | 0.669 | Fu | 1.403 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.698 |
| CYP2A6 substrate | 0.453 | CYP2B6 substrate | 0.548 |
| CYP2C19 inhibitor | 0.867 | CYP2C19 substrate | 0.681 |
| CYP2C8 substrate | 0.815 | CYP2C9 inhibitor | 0.197 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.341 |
| CYP2D6 substrate | 0.805 | CYP2E1 substrate | 0.724 |
| CYP3A4 inhibitor | 0.745 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.204 | CL | 2.457 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.227 | Hepatotoxicity | 0.916 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.476 |
| FDAMDD | 0.626 | Skin Sensitization | 0.067 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.028 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.91 | IGC50 | 2.682 |
| LC50FM | -10.663 | LC50DM | -1.789 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.316 | NR-AR-LBD | 0.295 |
| NR-AhR | 0.171 | NR-Aromatase | 0.032 |
| NR-ER | 0.398 | NR-ER-LBD | 0.306 |
| NR-PPAR-gamma | 0.347 | SR-ARE | 0.709 |
| SR-ATAD5 | 0.352 | SR-HSE | 0.078 |
| SR-MMP | 0.026 | SR-p53 | 0.128 |
Similar covalent drugs
No similar covalent drugs found for this compound.