Compound information
- Natural Products
- ZC592605
- Molecular Formula
- C17H21N3O4S
- Molecular Weight
- 363.125277152 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-cyclopropylsulfonylpiperazine-1-carbonyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C17H21N3O4S/c1-2-16(21)18-14-5-3-13(4-6-14)17(22)19-9-11-20(12-10-19)25(23,24)15-7-8-15/h2-6,15H,1,7-12H2,(H,18,21)
- InChI Key
- RPSHPIAMVLQDKR-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)C3CC3)CC2)cc1
- Source
- ZINC001557527636
Warheads
- Acrylamide
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 86.79 Å2 | LogP | 1.113 |
| LogS | -3.002 | LogD | 1.086 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.974 |
| HIA | 0.966 | F20 % | 0.812 |
| F30 % | 0.066 | Caco-2 | -4.787 |
| MDCK | -4.899 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.034 | PPB | 25.93 |
| VD | 0.854 | Fu | 0.89 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.02 | CYP1A2 substrate | 0.426 |
| CYP2A6 substrate | 0.511 | CYP2B6 substrate | 0.638 |
| CYP2C19 inhibitor | 0.104 | CYP2C19 substrate | 0.68 |
| CYP2C8 substrate | 0.584 | CYP2C9 inhibitor | 0.071 |
| CYP2C9 substrate | 0.983 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.406 | CYP2E1 substrate | 0.282 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.371 | CL | 1.84 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.893 |
| Mutagenicity | 0.679 | Rat Oral Acute Toxicity | 0.358 |
| FDAMDD | 0.591 | Skin Sensitization | 0.147 |
| Carcinogenicity | 0.51 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.336 | Respiratory Toxicity | 0.24 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.137 | IGC50 | 2.386 |
| LC50FM | -11.144 | LC50DM | -3.952 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.325 | NR-AR-LBD | 0.399 |
| NR-AhR | 0.058 | NR-Aromatase | 0.036 |
| NR-ER | 0.387 | NR-ER-LBD | 0.549 |
| NR-PPAR-gamma | 0.303 | SR-ARE | 0.894 |
| SR-ATAD5 | 0.497 | SR-HSE | 0.74 |
| SR-MMP | 0.024 | SR-p53 | 0.263 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.