Compound information
- Natural Products
- ZC2494196
- Molecular Formula
- C23H29FN4O3S
- Molecular Weight
- 460.194440008 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]azepane-1-carboxamide
- InChI
- InChI=1S/C23H29FN4O3S/c24-19-5-9-21(10-6-19)26-15-17-28(18-16-26)32(30,31)22-11-7-20(8-12-22)25-23(29)27-13-3-1-2-4-14-27/h5-12H,1-4,13-18H2,(H,25,29)
- InChI Key
- PUEKVIFRLMFUDL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)N1CCCCCC1
- Source
- ZINC000408594902
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.96 Å2 | LogP | 4.051 |
| LogS | -5.631 | LogD | 3.891 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.702 | Pgp substrate | 0.981 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.973 | Caco-2 | -4.586 |
| MDCK | -5.177 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.789 | PPB | 94.96 |
| VD | 1.309 | Fu | 1.635 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.051 | CYP1A2 substrate | 0.604 |
| CYP2A6 substrate | 0.376 | CYP2B6 substrate | 0.551 |
| CYP2C19 inhibitor | 0.521 | CYP2C19 substrate | 0.704 |
| CYP2C8 substrate | 0.796 | CYP2C9 inhibitor | 0.877 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.163 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.856 |
| CYP3A4 inhibitor | 0.336 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.265 | CL | 4.552 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.906 | Hepatotoxicity | 0.973 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.464 |
| FDAMDD | 0.626 | Skin Sensitization | 0.01 |
| Carcinogenicity | 0.748 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.365 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.346 | IGC50 | 4.051 |
| LC50FM | -11.536 | LC50DM | -7.511 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.209 | NR-AR-LBD | 0.303 |
| NR-AhR | 0.61 | NR-Aromatase | 0.843 |
| NR-ER | 0.481 | NR-ER-LBD | 0.417 |
| NR-PPAR-gamma | 0.335 | SR-ARE | 0.878 |
| SR-ATAD5 | 0.391 | SR-HSE | 0.113 |
| SR-MMP | 0.773 | SR-p53 | 0.475 |
Similar covalent drugs
No similar covalent drugs found for this compound.