Compound information
- Natural Products
- ZC1856901
- Molecular Formula
- C21H29N3O4
- Molecular Weight
- 387.215806408 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[[[4-(prop-2-enoylamino)benzoyl]amino]methyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C21H29N3O4/c1-5-18(25)23-17-8-6-16(7-9-17)19(26)22-14-15-10-12-24(13-11-15)20(27)28-21(2,3)4/h5-9,15H,1,10-14H2,2-4H3,(H,22,26)(H,23,25)
- InChI Key
- JRXQKXLRPVOTNL-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
- Source
- ZINC000751152392
Warheads
- Acrylamide
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 87.74 Å2 | LogP | 3.07 |
| LogS | -4.176 | LogD | 3.348 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.886 | Pgp substrate | 0.376 |
| HIA | 0.963 | F20 % | 0.981 |
| F30 % | 0.512 | Caco-2 | -5.319 |
| MDCK | -5.387 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.9 | PPB | 81.799 |
| VD | 1.198 | Fu | 1.027 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.043 | CYP1A2 substrate | 0.468 |
| CYP2A6 substrate | 0.638 | CYP2B6 substrate | 0.634 |
| CYP2C19 inhibitor | 0.563 | CYP2C19 substrate | 0.714 |
| CYP2C8 substrate | 0.616 | CYP2C9 inhibitor | 0.142 |
| CYP2C9 substrate | 0.903 | CYP2D6 inhibitor | 0.1 |
| CYP2D6 substrate | 0.748 | CYP2E1 substrate | 0.573 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.552 | CL | 5.43 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.027 | Hepatotoxicity | 0.599 |
| Mutagenicity | 0.043 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.269 | Skin Sensitization | 0.696 |
| Carcinogenicity | 0.489 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.087 | Respiratory Toxicity | 0.001 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.014 | IGC50 | 3.966 |
| LC50FM | 2.133 | LC50DM | 3.204 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.317 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.2 | NR-Aromatase | 0.061 |
| NR-ER | 0.526 | NR-ER-LBD | 0.599 |
| NR-PPAR-gamma | 0.54 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.58 | SR-HSE | 0.367 |
| SR-MMP | 0.221 | SR-p53 | 0.643 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.