Compound information
- Natural Products
- ZC1975241
- Molecular Formula
- C21H29N3O4
- Molecular Weight
- 387.215806408 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[methyl-[4-(prop-2-enoylamino)benzoyl]amino]piperidine-1-carboxylate
- InChI
- InChI=1S/C21H29N3O4/c1-6-18(25)22-16-9-7-15(8-10-16)19(26)23(5)17-11-13-24(14-12-17)20(27)28-21(2,3)4/h6-10,17H,1,11-14H2,2-5H3,(H,22,25)
- InChI Key
- ZXANSRVRADTGCV-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(=O)N(C)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
- Source
- ZINC001629941691
Warheads
- Acrylamide
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.95 Å2 | LogP | 2.487 |
| LogS | -3.847 | LogD | 2.868 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.388 | Pgp substrate | 0.042 |
| HIA | 0.952 | F20 % | 0.53 |
| F30 % | 0.129 | Caco-2 | -4.546 |
| MDCK | -4.99 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.911 | PPB | 75.345 |
| VD | 1.201 | Fu | 0.678 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.407 |
| CYP2A6 substrate | 0.559 | CYP2B6 substrate | 0.607 |
| CYP2C19 inhibitor | 0.347 | CYP2C19 substrate | 0.855 |
| CYP2C8 substrate | 0.593 | CYP2C9 inhibitor | 0.129 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.08 |
| CYP2D6 substrate | 0.852 | CYP2E1 substrate | 0.548 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.379 | CL | 2.296 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.435 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.026 |
| FDAMDD | 0.413 | Skin Sensitization | 0.736 |
| Carcinogenicity | 0.247 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.176 | Respiratory Toxicity | 0.005 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.191 | IGC50 | 3.331 |
| LC50FM | 0.052 | LC50DM | 1.478 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.534 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.254 | NR-Aromatase | 0.031 |
| NR-ER | 0.427 | NR-ER-LBD | 0.541 |
| NR-PPAR-gamma | 0.265 | SR-ARE | 0.79 |
| SR-ATAD5 | 0.502 | SR-HSE | 0.164 |
| SR-MMP | 0.061 | SR-p53 | 0.292 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.