Compound information
- Natural Products
- ZC545647
- Molecular Formula
- C18H23N5O3S
- Molecular Weight
- 389.152160596 g/mol
- Structure
-
- IUPAC Name
- N-[4-(dimethylsulfamoyl)phenyl]-4-(2-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H23N5O3S/c1-21(2)27(25,26)16-8-6-15(7-9-16)20-18(24)23-13-11-22(12-14-23)17-5-3-4-10-19-17/h3-10H,11-14H2,1-2H3,(H,20,24)
- InChI Key
- VTSLLNLJZOUUHY-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1
- Source
- ZINC000005674795
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 85.85 Å2 | LogP | 1.772 |
| LogS | -4.118 | LogD | 2.455 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.273 | Pgp substrate | 0.999 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.933 | Caco-2 | -4.891 |
| MDCK | -5.39 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.418 | PPB | 91.379 |
| VD | 1.005 | Fu | 1.429 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.649 |
| CYP2A6 substrate | 0.528 | CYP2B6 substrate | 0.626 |
| CYP2C19 inhibitor | 0.178 | CYP2C19 substrate | 0.855 |
| CYP2C8 substrate | 0.872 | CYP2C9 inhibitor | 0.627 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.154 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.98 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.576 | CL | 5.893 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.613 | Hepatotoxicity | 0.494 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.501 |
| FDAMDD | 0.364 | Skin Sensitization | 0.392 |
| Carcinogenicity | 0.899 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.846 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.351 | IGC50 | 2.42 |
| LC50FM | -4.843 | LC50DM | -6.197 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.271 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.741 | NR-Aromatase | 0.059 |
| NR-ER | 0.38 | NR-ER-LBD | 0.344 |
| NR-PPAR-gamma | 0.235 | SR-ARE | 0.817 |
| SR-ATAD5 | 0.417 | SR-HSE | 0.146 |
| SR-MMP | 0.079 | SR-p53 | 0.16 |
Similar covalent drugs
No similar covalent drugs found for this compound.