Compound information
- Natural Products
- ZC2489715
- Molecular Formula
- C23H29FN4O3S
- Molecular Weight
- 460.194440008 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]azepane-1-carboxamide
- InChI
- InChI=1S/C23H29FN4O3S/c24-21-7-3-4-8-22(21)26-15-17-28(18-16-26)32(30,31)20-11-9-19(10-12-20)25-23(29)27-13-5-1-2-6-14-27/h3-4,7-12H,1-2,5-6,13-18H2,(H,25,29)
- InChI Key
- LIGPVDPXHIYOQX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1)N1CCCCCC1
- Source
- ZINC000408592983
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 | 4.146 |
| LogS | -5.788 | LogD | 3.925 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.14 | Pgp substrate | 0.98 |
| HIA | 0.97 | F20 % | 0.995 |
| F30 % | 0.928 | Caco-2 | -4.597 |
| MDCK | -5.039 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.84 | PPB | 94.806 |
| VD | 1.267 | Fu | 1.601 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.057 | CYP1A2 substrate | 0.586 |
| CYP2A6 substrate | 0.418 | CYP2B6 substrate | 0.619 |
| CYP2C19 inhibitor | 0.735 | CYP2C19 substrate | 0.617 |
| CYP2C8 substrate | 0.722 | CYP2C9 inhibitor | 0.926 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.172 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.916 |
| CYP3A4 inhibitor | 0.214 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.336 | CL | 4.924 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.935 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.458 |
| FDAMDD | 0.683 | Skin Sensitization | 0.033 |
| Carcinogenicity | 0.507 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.28 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.31 | IGC50 | 4.056 |
| LC50FM | -8.469 | LC50DM | -7.288 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.222 | NR-AR-LBD | 0.299 |
| NR-AhR | 0.607 | NR-Aromatase | 0.807 |
| NR-ER | 0.424 | NR-ER-LBD | 0.385 |
| NR-PPAR-gamma | 0.287 | SR-ARE | 0.853 |
| SR-ATAD5 | 0.373 | SR-HSE | 0.112 |
| SR-MMP | 0.769 | SR-p53 | 0.253 |
Similar covalent drugs
No similar covalent drugs found for this compound.