Compound information
- Natural Products
- ZC1641092
- Molecular Formula
- C23H28N4O3
- Molecular Weight
- 408.216140756 g/mol
- Structure
-
- IUPAC Name
- 4-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-N-phenyl-piperidine-1-carboxamide
- InChI
- InChI=1S/C23H28N4O3/c1-17(28)24-21(16-18-8-4-2-5-9-18)22(29)25-20-12-14-27(15-13-20)23(30)26-19-10-6-3-7-11-19/h2-11,20-21H,12-16H2,1H3,(H,24,28)(H,25,29)(H,26,30)/t21-/m0/s1
- InChI Key
- NKKSGLYWKWLJOP-NRFANRHFSA-N
- SMILES
- CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)Nc2ccccc2)CC1
- Source
- ZINC000006674212
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 90.54 Å2 | LogP | 1.896 |
| LogS | -3.616 | LogD | 2.17 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.27 | Pgp substrate | 0.959 |
| HIA | 0.081 | F20 % | 0.777 |
| F30 % | 0.005 | Caco-2 | -5.339 |
| MDCK | -5.564 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.12 | PPB | 92.798 |
| VD | 0.796 | Fu | 0.895 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.574 |
| CYP2A6 substrate | 0.739 | CYP2B6 substrate | 0.602 |
| CYP2C19 inhibitor | 0.393 | CYP2C19 substrate | 0.886 |
| CYP2C8 substrate | 0.741 | CYP2C9 inhibitor | 0.038 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.038 |
| CYP2D6 substrate | 0.82 | CYP2E1 substrate | 0.35 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.53 | CL | 1.844 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.042 | Hepatotoxicity | 0.175 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.469 |
| FDAMDD | 0.291 | Skin Sensitization | 0.513 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.039 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.483 | IGC50 | 2.986 |
| LC50FM | -4.59 | LC50DM | -0.179 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.3 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.041 | NR-Aromatase | 0.028 |
| NR-ER | 0.365 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.343 | SR-ARE | 0.245 |
| SR-ATAD5 | 0.425 | SR-HSE | 0.211 |
| SR-MMP | 0.046 | SR-p53 | 0.055 |
Similar covalent drugs
No similar covalent drugs found for this compound.