Compound information
- Natural Products
- ZC1299788
- Molecular Formula
- C21H26N4O4S
- Molecular Weight
- 430.167476312 g/mol
- Structure
-
- IUPAC Name
- N-[4-[[4-(benzylcarbamoylamino)-1-piperidyl]sulfonyl]phenyl]acetamide
- InChI
- InChI=1S/C21H26N4O4S/c1-16(26)23-18-7-9-20(10-8-18)30(28,29)25-13-11-19(12-14-25)24-21(27)22-15-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3,(H,23,26)(H2,22,24,27)
- InChI Key
- GUFKJVNTNRSART-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)NCc3ccccc3)CC2)cc1
- Source
- ZINC000009961364
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 107.61 Å2 | LogP | 1.647 |
| LogS | -3.59 | LogD | 1.988 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.997 |
| HIA | 0.882 | F20 % | 0.987 |
| F30 % | 0.154 | Caco-2 | -5.692 |
| MDCK | -5.873 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.032 | PPB | 87.825 |
| VD | 0.555 | Fu | 1.04 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.684 |
| CYP2A6 substrate | 0.523 | CYP2B6 substrate | 0.514 |
| CYP2C19 inhibitor | 0.674 | CYP2C19 substrate | 0.784 |
| CYP2C8 substrate | 0.81 | CYP2C9 inhibitor | 0.14 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.055 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.389 |
| CYP3A4 inhibitor | 0.196 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.143 | CL | 0.537 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.852 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.032 |
| FDAMDD | 0.255 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.061 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.01 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.201 | IGC50 | 2.952 |
| LC50FM | -4.429 | LC50DM | -2.334 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.21 | NR-AR-LBD | 0.291 |
| NR-AhR | 0.023 | NR-Aromatase | 0.065 |
| NR-ER | 0.24 | NR-ER-LBD | 0.281 |
| NR-PPAR-gamma | 0.236 | SR-ARE | 0.129 |
| SR-ATAD5 | 0.356 | SR-HSE | 0.035 |
| SR-MMP | 0.016 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.