Compound information
- Natural Products
- ZC2497052
- Molecular Formula
- C28H30N4O4
- Molecular Weight
- 486.22670544 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-1-benzyl-2-oxo-2-[4-(4-pyridylcarbamoyl)-1-piperidyl]ethyl]carbamate
- InChI
- InChI=1S/C28H30N4O4/c33-26(30-24-11-15-29-16-12-24)23-13-17-32(18-14-23)27(34)25(19-21-7-3-1-4-8-21)31-28(35)36-20-22-9-5-2-6-10-22/h1-12,15-16,23,25H,13-14,17-20H2,(H,31,35)(H,29,30,33)/t25-/m0/s1
- InChI Key
- UFZJJBWOIPWHGY-VWLOTQADSA-N
- SMILES
- O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)Nc2ccncc2)CC1)OCc1ccccc1
- Source
- ZINC000024700822
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 36 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 100.63 Å2 | LogP | 3.179 |
| LogS | -4.423 | LogD | 3.59 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.922 | Pgp substrate | 0.717 |
| HIA | 0.927 | F20 % | 0.987 |
| F30 % | 0.141 | Caco-2 | -5.011 |
| MDCK | -4.821 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 95.697 |
| VD | 0.634 | Fu | 1.34 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.626 | CYP1A2 substrate | 0.599 |
| CYP2A6 substrate | 0.616 | CYP2B6 substrate | 0.663 |
| CYP2C19 inhibitor | 0.912 | CYP2C19 substrate | 0.851 |
| CYP2C8 substrate | 0.805 | CYP2C9 inhibitor | 0.68 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.782 |
| CYP2D6 substrate | 0.916 | CYP2E1 substrate | 0.281 |
| CYP3A4 inhibitor | 0.932 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.44 | CL | 2.792 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.034 | Hepatotoxicity | 0.849 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.465 |
| FDAMDD | 0.553 | Skin Sensitization | 0.75 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.131 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.293 | IGC50 | 3.862 |
| LC50FM | -2.56 | LC50DM | 1.292 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.265 | NR-AR-LBD | 0.167 |
| NR-AhR | 0.662 | NR-Aromatase | 0.103 |
| NR-ER | 0.571 | NR-ER-LBD | 0.4 |
| NR-PPAR-gamma | 0.334 | SR-ARE | 0.797 |
| SR-ATAD5 | 0.705 | SR-HSE | 0.641 |
| SR-MMP | 0.14 | SR-p53 | 0.451 |
Similar covalent drugs
No similar covalent drugs found for this compound.