Compound information
- Natural Products
- ZC1641505
- Molecular Formula
- C20H24N4O4S
- Molecular Weight
- 416.151826248 g/mol
- Structure
-
- IUPAC Name
- N-[4-[[4-(phenylcarbamoylamino)-1-piperidyl]sulfonyl]phenyl]acetamide
- InChI
- InChI=1S/C20H24N4O4S/c1-15(25)21-17-7-9-19(10-8-17)29(27,28)24-13-11-18(12-14-24)23-20(26)22-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,21,25)(H2,22,23,26)
- InChI Key
- HDUKIALFFTXTEY-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccccc3)CC2)cc1
- Source
- ZINC000010464972
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 107.61 Å2 | LogP | 1.852 |
| LogS | -3.978 | LogD | 2.227 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.991 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.857 | Caco-2 | -5.531 |
| MDCK | -5.71 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.039 | PPB | 82.664 |
| VD | 0.55 | Fu | 1.124 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.027 | CYP1A2 substrate | 0.633 |
| CYP2A6 substrate | 0.649 | CYP2B6 substrate | 0.468 |
| CYP2C19 inhibitor | 0.703 | CYP2C19 substrate | 0.797 |
| CYP2C8 substrate | 0.774 | CYP2C9 inhibitor | 0.262 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.436 |
| CYP2D6 substrate | 0.946 | CYP2E1 substrate | 0.358 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.136 | CL | 1.351 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.701 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.074 |
| FDAMDD | 0.297 | Skin Sensitization | 0.029 |
| Carcinogenicity | 0.041 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.071 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.431 | IGC50 | 2.602 |
| LC50FM | -4.384 | LC50DM | 0.302 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.187 | NR-AR-LBD | 0.268 |
| NR-AhR | 0.068 | NR-Aromatase | 0.078 |
| NR-ER | 0.28 | NR-ER-LBD | 0.322 |
| NR-PPAR-gamma | 0.249 | SR-ARE | 0.295 |
| SR-ATAD5 | 0.387 | SR-HSE | 0.034 |
| SR-MMP | 0.037 | SR-p53 | 0.058 |
Similar covalent drugs
No similar covalent drugs found for this compound.