Compound information
- Natural Products
- ZC2013806
- Molecular Formula
- C18H29ClN4O3S
- Molecular Weight
- 416.164889468 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(2,2,6,6-tetramethyl-4-piperidyl)urea
- InChI
- InChI=1S/C18H29ClN4O3S/c1-17(2)10-13(11-18(3,4)22-17)21-16(24)20-12-7-8-14(19)15(9-12)27(25,26)23(5)6/h7-9,13,22H,10-11H2,1-6H3,(H2,20,21,24)
- InChI Key
- SCVCVNCNZZFXFP-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)c1cc(NC(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1Cl
- Source
- ZINC000040097297
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 90.54 Å2 | LogP | 1.906 |
| LogS | -3.249 | LogD | 3.182 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.102 |
| HIA | 0.958 | F20 % | 0.984 |
| F30 % | 0.965 | Caco-2 | -5.742 |
| MDCK | -4.698 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.989 | PPB | 91.09 |
| VD | 1.581 | Fu | 0.939 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.63 |
| CYP2A6 substrate | 0.799 | CYP2B6 substrate | 0.781 |
| CYP2C19 inhibitor | 0.19 | CYP2C19 substrate | 0.796 |
| CYP2C8 substrate | 0.683 | CYP2C9 inhibitor | 0.254 |
| CYP2C9 substrate | 0.217 | CYP2D6 inhibitor | 0.188 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.179 |
| CYP3A4 inhibitor | 0.297 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.072 | CL | 8.16 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.34 | Hepatotoxicity | 0.724 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.161 |
| FDAMDD | 0.884 | Skin Sensitization | 0.742 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.969 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.054 | IGC50 | 1.859 |
| LC50FM | 3.486 | LC50DM | 5.567 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.101 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.029 | NR-Aromatase | 0.626 |
| NR-ER | 0.17 | NR-ER-LBD | 0.306 |
| NR-PPAR-gamma | 0.214 | SR-ARE | 0.713 |
| SR-ATAD5 | 0.286 | SR-HSE | 0.073 |
| SR-MMP | 0.301 | SR-p53 | 0.04 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.