Compound information
- Natural Products
- ZC681930
- Molecular Formula
- C19H28N4O4S
- Molecular Weight
- 408.183126376 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(4-methylpiperidine-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
- InChI
- InChI=1S/C19H28N4O4S/c1-15-7-9-21(10-8-15)19(25)22-11-13-23(14-12-22)28(26,27)18-5-3-17(4-6-18)20-16(2)24/h3-6,15H,7-14H2,1-2H3,(H,20,24)
- InChI Key
- JIIDCIDTILZFEZ-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCC(C)CC3)CC2)cc1
- Source
- ZINC000007616202
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 90.03 Å2 | LogP | 1.535 |
| LogS | -3.226 | LogD | 1.561 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.983 |
| HIA | 0.946 | F20 % | 0.248 |
| F30 % | 0.007 | Caco-2 | -4.698 |
| MDCK | -5.873 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.036 | PPB | 82.262 |
| VD | 0.939 | Fu | 0.859 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.488 |
| CYP2A6 substrate | 0.47 | CYP2B6 substrate | 0.544 |
| CYP2C19 inhibitor | 0.57 | CYP2C19 substrate | 0.763 |
| CYP2C8 substrate | 0.666 | CYP2C9 inhibitor | 0.181 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.731 | CYP2E1 substrate | 0.66 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.191 | CL | 3.131 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.445 | Hepatotoxicity | 0.72 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.207 |
| FDAMDD | 0.244 | Skin Sensitization | 0.006 |
| Carcinogenicity | 0.886 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.287 | IGC50 | 2.269 |
| LC50FM | -15.242 | LC50DM | -5.658 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.275 | NR-AR-LBD | 0.3 |
| NR-AhR | 0.039 | NR-Aromatase | 0.125 |
| NR-ER | 0.25 | NR-ER-LBD | 0.386 |
| NR-PPAR-gamma | 0.162 | SR-ARE | 0.25 |
| SR-ATAD5 | 0.34 | SR-HSE | 0.091 |
| SR-MMP | 0.025 | SR-p53 | 0.063 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.