Compound information
- Natural Products
- ZC154854
- Molecular Formula
- C14H19N3O3S
- Molecular Weight
- 309.114712468 g/mol
- Structure
-
- IUPAC Name
- N-[1-(4-aminophenyl)sulfonyl-4-piperidyl]prop-2-enamide
- InChI
- InChI=1S/C14H19N3O3S/c1-2-14(18)16-12-7-9-17(10-8-12)21(19,20)13-5-3-11(15)4-6-13/h2-6,12H,1,7-10,15H2,(H,16,18)
- InChI Key
- LHQCCVDEYCCGOI-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(N)cc2)CC1
- Source
- ZINC000148519305
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 92.5 Å2 | LogP | 0.367 |
| LogS | -2.584 | LogD | 0.801 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.004 | Pgp substrate | 0.996 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.794 | Caco-2 | -4.759 |
| MDCK | -5.005 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 86.122 |
| VD | 0.628 | Fu | 0.36 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.452 |
| CYP2A6 substrate | 0.479 | CYP2B6 substrate | 0.579 |
| CYP2C19 inhibitor | 0.092 | CYP2C19 substrate | 0.779 |
| CYP2C8 substrate | 0.651 | CYP2C9 inhibitor | 0.01 |
| CYP2C9 substrate | 0.969 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.817 | CYP2E1 substrate | 0.264 |
| CYP3A4 inhibitor | 0.041 | CYP3A4 substrate | 0.953 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.092 | CL | 4.86 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.203 | Hepatotoxicity | 0.929 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.044 |
| FDAMDD | 0.238 | Skin Sensitization | 0.009 |
| Carcinogenicity | 0.365 | Eye Corrosion | 0.019 |
| Eye Irritation | 0.546 | Respiratory Toxicity | 0.248 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.203 | IGC50 | 2.568 |
| LC50FM | -1.128 | LC50DM | 1.993 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.347 |
| NR-AhR | 0.011 | NR-Aromatase | 0.202 |
| NR-ER | 0.266 | NR-ER-LBD | 0.377 |
| NR-PPAR-gamma | 0.372 | SR-ARE | 0.807 |
| SR-ATAD5 | 0.321 | SR-HSE | 0.076 |
| SR-MMP | 0.012 | SR-p53 | 0.037 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.