Compound information
- Natural Products
- ZC234643
- Molecular Formula
- C17H24N4O5S
- Molecular Weight
- 396.146740868 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
- InChI
- InChI=1S/C17H24N4O5S/c1-14(22)18-15-2-4-16(5-3-15)27(24,25)21-8-6-19(7-9-21)17(23)20-10-12-26-13-11-20/h2-5H,6-13H2,1H3,(H,18,22)
- InChI Key
- NAUJCPRKFHRGBT-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1
- Source
- ZINC000001122331
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 99.26 Å2 | LogP | 0.181 |
| LogS | -2.73 | LogD | 0.581 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.985 |
| HIA | 0.955 | F20 % | 0.041 |
| F30 % | 0.003 | Caco-2 | -4.772 |
| MDCK | -5.919 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.038 | PPB | 58.597 |
| VD | 1.212 | Fu | 0.469 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.52 |
| CYP2A6 substrate | 0.506 | CYP2B6 substrate | 0.583 |
| CYP2C19 inhibitor | 0.113 | CYP2C19 substrate | 0.751 |
| CYP2C8 substrate | 0.691 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 0.222 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.784 | CYP2E1 substrate | 0.718 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.291 | CL | 2.406 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.171 | Hepatotoxicity | 0.447 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.299 |
| FDAMDD | 0.13 | Skin Sensitization | 0.006 |
| Carcinogenicity | 0.864 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.032 | IGC50 | 1.512 |
| LC50FM | -15.041 | LC50DM | -7.274 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.321 | NR-AR-LBD | 0.349 |
| NR-AhR | 0.063 | NR-Aromatase | 0.031 |
| NR-ER | 0.273 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.13 | SR-ARE | 0.467 |
| SR-ATAD5 | 0.34 | SR-HSE | 0.083 |
| SR-MMP | 0.013 | SR-p53 | 0.062 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.