Compound information
- Natural Products
- ZC719240
- Molecular Formula
- C22H31N3O4S
- Molecular Weight
- 433.203527472 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl-[4-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]methanone
- InChI
- InChI=1S/C22H31N3O4S/c1-16-3-6-20(15-17(16)2)30(28,29)25-9-7-19(8-10-25)22(27)24-13-11-23(12-14-24)21(26)18-4-5-18/h3,6,15,18-19H,4-5,7-14H2,1-2H3
- InChI Key
- CKUZJEDIAINSQP-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C(=O)C4CC4)CC3)CC2)cc1C
- Source
- ZINC000008940965
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 78.0 Å2 | LogP | 2.219 |
| LogS | -3.776 | LogD | 2.216 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.071 | Pgp substrate | 0.997 |
| HIA | 0.971 | F20 % | 0.989 |
| F30 % | 0.46 | Caco-2 | -4.668 |
| MDCK | -4.948 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.787 | PPB | 94.207 |
| VD | 0.848 | Fu | 1.069 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.4 |
| CYP2A6 substrate | 0.266 | CYP2B6 substrate | 0.599 |
| CYP2C19 inhibitor | 0.257 | CYP2C19 substrate | 0.627 |
| CYP2C8 substrate | 0.557 | CYP2C9 inhibitor | 0.324 |
| CYP2C9 substrate | 0.468 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.363 | CYP2E1 substrate | 0.235 |
| CYP3A4 inhibitor | 0.503 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.12 | CL | 2.446 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.064 | Hepatotoxicity | 0.726 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.602 |
| FDAMDD | 0.758 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.223 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.096 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.238 | IGC50 | 2.856 |
| LC50FM | -18.989 | LC50DM | -1.847 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.395 | NR-AR-LBD | 0.3 |
| NR-AhR | 0.077 | NR-Aromatase | 0.041 |
| NR-ER | 0.308 | NR-ER-LBD | 0.392 |
| NR-PPAR-gamma | 0.106 | SR-ARE | 0.519 |
| SR-ATAD5 | 0.24 | SR-HSE | 0.125 |
| SR-MMP | 0.011 | SR-p53 | 0.078 |
Similar covalent drugs
No similar covalent drugs found for this compound.