Compound information
- Natural Products
- ZC1266324
- Molecular Formula
- C19H20FN3O5S
- Molecular Weight
- 421.11076996 g/mol
- Structure
-
- IUPAC Name
- methyl 4-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate
- InChI
- InChI=1S/C19H20FN3O5S/c1-28-18(24)14-2-6-16(7-3-14)21-19(25)22-10-12-23(13-11-22)29(26,27)17-8-4-15(20)5-9-17/h2-9H,10-13H2,1H3,(H,21,25)
- InChI Key
- DQQJMDYHWGWMGC-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
- Source
- ZINC000032089774
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 96.02 Å2 | LogP | 2.842 |
| LogS | -4.715 | LogD | 2.949 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.447 | Pgp substrate | 0.979 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.856 | Caco-2 | -4.573 |
| MDCK | -5.328 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.079 | PPB | 84.172 |
| VD | 0.421 | Fu | 1.747 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.156 | CYP1A2 substrate | 0.577 |
| CYP2A6 substrate | 0.418 | CYP2B6 substrate | 0.601 |
| CYP2C19 inhibitor | 0.56 | CYP2C19 substrate | 0.782 |
| CYP2C8 substrate | 0.84 | CYP2C9 inhibitor | 0.801 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.186 |
| CYP2D6 substrate | 0.885 | CYP2E1 substrate | 0.586 |
| CYP3A4 inhibitor | 0.147 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.246 | CL | 5.293 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.701 | Hepatotoxicity | 0.551 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.119 |
| FDAMDD | 0.409 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.151 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.005 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.785 | IGC50 | 3.507 |
| LC50FM | -7.405 | LC50DM | -3.607 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.192 | NR-AR-LBD | 0.314 |
| NR-AhR | 0.374 | NR-Aromatase | 0.13 |
| NR-ER | 0.433 | NR-ER-LBD | 0.458 |
| NR-PPAR-gamma | 0.175 | SR-ARE | 0.717 |
| SR-ATAD5 | 0.401 | SR-HSE | 0.05 |
| SR-MMP | 0.197 | SR-p53 | 0.054 |
Similar covalent drugs
No similar covalent drugs found for this compound.