Compound information
- Natural Products
- ZC2788688
- Molecular Formula
- C26H32FN3O4
- Molecular Weight
- 469.237684724 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[[(1S)-1-benzyl-2-(4-fluoroanilino)-2-oxo-ethyl]carbamoyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C26H32FN3O4/c1-26(2,3)34-25(33)30-15-13-19(14-16-30)23(31)29-22(17-18-7-5-4-6-8-18)24(32)28-21-11-9-20(27)10-12-21/h4-12,19,22H,13-17H2,1-3H3,(H,28,32)(H,29,31)/t22-/m0/s1
- InChI Key
- MWDLGJBNJYDCEK-QFIPXVFZSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1
- Source
- ZINC000013769491
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 34 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 87.74 Å2 | LogP | 3.945 |
| LogS | -5.123 | LogD | 3.909 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.952 | Pgp substrate | 0.789 |
| HIA | 0.957 | F20 % | 0.992 |
| F30 % | 0.959 | Caco-2 | -5.385 |
| MDCK | -5.078 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.013 | PPB | 91.02 |
| VD | 0.45 | Fu | 2.515 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.481 |
| CYP2A6 substrate | 0.566 | CYP2B6 substrate | 0.591 |
| CYP2C19 inhibitor | 0.757 | CYP2C19 substrate | 0.951 |
| CYP2C8 substrate | 0.798 | CYP2C9 inhibitor | 0.187 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.068 |
| CYP2D6 substrate | 0.885 | CYP2E1 substrate | 0.49 |
| CYP3A4 inhibitor | 0.27 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.18 | CL | 3.25 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.967 |
| Mutagenicity | 0.116 | Rat Oral Acute Toxicity | 0.234 |
| FDAMDD | 0.495 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.271 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.017 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.231 | IGC50 | 3.488 |
| LC50FM | -2.126 | LC50DM | 4.484 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.367 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.292 | NR-Aromatase | 0.392 |
| NR-ER | 0.453 | NR-ER-LBD | 0.469 |
| NR-PPAR-gamma | 0.358 | SR-ARE | 0.767 |
| SR-ATAD5 | 0.344 | SR-HSE | 0.294 |
| SR-MMP | 0.751 | SR-p53 | 0.265 |
Similar covalent drugs
No similar covalent drugs found for this compound.