Compound information
- Natural Products
- ZC2498971
- Molecular Formula
- C24H32N4O3S
- Molecular Weight
- 456.219511884 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]azepane-1-carboxamide
- InChI
- InChI=1S/C24H32N4O3S/c29-24(27-14-6-1-2-7-15-27)25-22-10-12-23(13-11-22)32(30,31)28-18-16-26(17-19-28)20-21-8-4-3-5-9-21/h3-5,8-13H,1-2,6-7,14-20H2,(H,25,29)
- InChI Key
- QLEPAXFIOUPSJC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCCCCC1
- Source
- ZINC000408595484
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.96 Å2 | LogP | 3.686 |
| LogS | -4.732 | LogD | 3.615 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.071 | Pgp substrate | 0.988 |
| HIA | 0.963 | F20 % | 0.975 |
| F30 % | 0.298 | Caco-2 | -4.783 |
| MDCK | -5.286 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.935 | PPB | 95.143 |
| VD | 1.277 | Fu | 1.249 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.014 | CYP1A2 substrate | 0.619 |
| CYP2A6 substrate | 0.576 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.81 | CYP2C19 substrate | 0.639 |
| CYP2C8 substrate | 0.748 | CYP2C9 inhibitor | 0.783 |
| CYP2C9 substrate | 0.605 | CYP2D6 inhibitor | 0.891 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.38 |
| CYP3A4 inhibitor | 0.117 | CYP3A4 substrate | 0.958 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.342 | CL | 10.303 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.836 | Hepatotoxicity | 0.604 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.481 |
| FDAMDD | 0.543 | Skin Sensitization | 0.259 |
| Carcinogenicity | 0.013 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.697 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.309 | IGC50 | 4.014 |
| LC50FM | -3.482 | LC50DM | -5.452 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.139 | NR-AR-LBD | 0.302 |
| NR-AhR | 0.48 | NR-Aromatase | 0.709 |
| NR-ER | 0.209 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.158 | SR-ARE | 0.873 |
| SR-ATAD5 | 0.334 | SR-HSE | 0.165 |
| SR-MMP | 0.419 | SR-p53 | 0.107 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.