Compound information
- Natural Products
- ZC1579692
- Molecular Formula
- C23H27FN4O3
- Molecular Weight
- 426.206718944 g/mol
- Structure
-
- IUPAC Name
- 4-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C23H27FN4O3/c1-16(29)25-21(15-17-5-3-2-4-6-17)22(30)26-20-11-13-28(14-12-20)23(31)27-19-9-7-18(24)8-10-19/h2-10,20-21H,11-15H2,1H3,(H,25,29)(H,26,30)(H,27,31)/t21-/m0/s1
- InChI Key
- PVBNCDMEHLEILV-NRFANRHFSA-N
- SMILES
- CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)Nc2ccc(F)cc2)CC1
- Source
- ZINC000004897647
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 90.54 Å2 | LogP | 2.161 |
| LogS | -3.823 | LogD | 2.36 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.874 | Pgp substrate | 0.962 |
| HIA | 0.92 | F20 % | 0.979 |
| F30 % | 0.204 | Caco-2 | -5.288 |
| MDCK | -5.406 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.089 | PPB | 90.804 |
| VD | 0.841 | Fu | 1.038 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.621 |
| CYP2A6 substrate | 0.564 | CYP2B6 substrate | 0.53 |
| CYP2C19 inhibitor | 0.422 | CYP2C19 substrate | 0.888 |
| CYP2C8 substrate | 0.855 | CYP2C9 inhibitor | 0.036 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.919 | CYP2E1 substrate | 0.422 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.244 | CL | 2.869 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.059 | Hepatotoxicity | 0.773 |
| Mutagenicity | 0.141 | Rat Oral Acute Toxicity | 0.435 |
| FDAMDD | 0.504 | Skin Sensitization | 0.174 |
| Carcinogenicity | 0.03 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.035 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.542 | IGC50 | 2.46 |
| LC50FM | -10.394 | LC50DM | -0.352 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.311 | NR-AR-LBD | 0.247 |
| NR-AhR | 0.156 | NR-Aromatase | 0.031 |
| NR-ER | 0.387 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.389 | SR-ARE | 0.562 |
| SR-ATAD5 | 0.422 | SR-HSE | 0.17 |
| SR-MMP | 0.08 | SR-p53 | 0.099 |
Similar covalent drugs
No similar covalent drugs found for this compound.