Compound information
- Natural Products
- ZC2057168
- Molecular Formula
- C23H26ClFN4O3
- Molecular Weight
- 460.167746592 g/mol
- Structure
-
- IUPAC Name
- 4-[[(2S)-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-/m0/s1
- InChI Key
- ZSZNECRXDBLOQM-NRFANRHFSA-N
- SMILES
- CC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
- Source
- ZINC000013085220
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 | 3.074 |
| LogS | -4.112 | LogD | 2.875 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.952 |
| HIA | 0.951 | F20 % | 0.986 |
| F30 % | 0.681 | Caco-2 | -5.325 |
| MDCK | -5.356 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.115 | PPB | 96.175 |
| VD | 0.83 | Fu | 1.504 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.681 |
| CYP2A6 substrate | 0.55 | CYP2B6 substrate | 0.604 |
| CYP2C19 inhibitor | 0.858 | CYP2C19 substrate | 0.928 |
| CYP2C8 substrate | 0.823 | CYP2C9 inhibitor | 0.166 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.1 |
| CYP2D6 substrate | 0.937 | CYP2E1 substrate | 0.632 |
| CYP3A4 inhibitor | 0.383 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.201 | CL | 2.884 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.344 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.413 |
| FDAMDD | 0.632 | Skin Sensitization | 0.088 |
| Carcinogenicity | 0.042 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.049 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.448 | IGC50 | 2.63 |
| LC50FM | -11.761 | LC50DM | -0.158 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.287 | NR-AR-LBD | 0.255 |
| NR-AhR | 0.181 | NR-Aromatase | 0.042 |
| NR-ER | 0.387 | NR-ER-LBD | 0.326 |
| NR-PPAR-gamma | 0.417 | SR-ARE | 0.718 |
| SR-ATAD5 | 0.406 | SR-HSE | 0.145 |
| SR-MMP | 0.086 | SR-p53 | 0.163 |
Similar covalent drugs
No similar covalent drugs found for this compound.