Compound information
- Natural Products
- ZC218885
- Molecular Formula
- C14H20N4O5S
- Molecular Weight
- 356.11544074 g/mol
- Structure
-
- IUPAC Name
- methyl 4-[(4-ureidophenyl)sulfonylamino]piperidine-1-carboxylate
- InChI
- InChI=1S/C14H20N4O5S/c1-23-14(20)18-8-6-11(7-9-18)17-24(21,22)12-4-2-10(3-5-12)16-13(15)19/h2-5,11,17H,6-9H2,1H3,(H3,15,16,19)
- InChI Key
- PMXQFFDKCZFPNP-UHFFFAOYSA-N
- SMILES
- COC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(N)=O)cc2)CC1
- Source
- ZINC000058129580
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 130.83 Å2 | LogP | 0.144 |
| LogS | -2.463 | LogD | 0.762 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.87 |
| HIA | 0.916 | F20 % | 0.968 |
| F30 % | 0.603 | Caco-2 | -5.691 |
| MDCK | -5.904 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.193 | PPB | 38.486 |
| VD | 0.418 | Fu | 0.152 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.514 |
| CYP2A6 substrate | 0.332 | CYP2B6 substrate | 0.421 |
| CYP2C19 inhibitor | 0.024 | CYP2C19 substrate | 0.692 |
| CYP2C8 substrate | 0.666 | CYP2C9 inhibitor | 0.038 |
| CYP2C9 substrate | 0.969 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.674 | CYP2E1 substrate | 0.244 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.08 | CL | 1.76 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.896 |
| Mutagenicity | 0.042 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.291 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.033 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.01 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.236 | IGC50 | 1.814 |
| LC50FM | -1.907 | LC50DM | -5.24 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.434 | NR-AR-LBD | 0.275 |
| NR-AhR | 0.011 | NR-Aromatase | 0.022 |
| NR-ER | 0.267 | NR-ER-LBD | 0.312 |
| NR-PPAR-gamma | 0.198 | SR-ARE | 0.064 |
| SR-ATAD5 | 0.326 | SR-HSE | 0.03 |
| SR-MMP | 0.019 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.