Compound information
- Natural Products
- ZC714797
- Molecular Formula
- C21H30N4O4S
- Molecular Weight
- 434.19877644 g/mol
- Structure
-
- IUPAC Name
- 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[4-(1-piperidylsulfonyl)phenyl]acetamide
- InChI
- InChI=1S/C21H30N4O4S/c26-20(16-23-12-14-24(15-13-23)21(27)17-4-5-17)22-18-6-8-19(9-7-18)30(28,29)25-10-2-1-3-11-25/h6-9,17H,1-5,10-16H2,(H,22,26)
- InChI Key
- DORKSOLEGDSYEU-UHFFFAOYSA-N
- SMILES
- O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
- Source
- ZINC000035278885
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 90.03 Å2 | LogP | 1.718 |
| LogS | -3.211 | LogD | 1.883 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.994 |
| HIA | 0.969 | F20 % | 0.988 |
| F30 % | 0.432 | Caco-2 | -5.306 |
| MDCK | -5.408 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.944 | PPB | 91.107 |
| VD | 1.235 | Fu | 0.412 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.513 |
| CYP2A6 substrate | 0.557 | CYP2B6 substrate | 0.722 |
| CYP2C19 inhibitor | 0.692 | CYP2C19 substrate | 0.704 |
| CYP2C8 substrate | 0.626 | CYP2C9 inhibitor | 0.157 |
| CYP2C9 substrate | 0.319 | CYP2D6 inhibitor | 0.041 |
| CYP2D6 substrate | 0.755 | CYP2E1 substrate | 0.199 |
| CYP3A4 inhibitor | 0.049 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.225 | CL | 7.132 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.056 | Hepatotoxicity | 0.561 |
| Mutagenicity | 0.033 | Rat Oral Acute Toxicity | 0.295 |
| FDAMDD | 0.552 | Skin Sensitization | 0.312 |
| Carcinogenicity | 0.035 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.215 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.042 | IGC50 | 2.772 |
| LC50FM | -14.04 | LC50DM | -3.38 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.291 | NR-AR-LBD | 0.315 |
| NR-AhR | 0.115 | NR-Aromatase | 0.028 |
| NR-ER | 0.187 | NR-ER-LBD | 0.391 |
| NR-PPAR-gamma | 0.132 | SR-ARE | 0.689 |
| SR-ATAD5 | 0.299 | SR-HSE | 0.116 |
| SR-MMP | 0.013 | SR-p53 | 0.119 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.