Compound information
- Natural Products
- ZC743691
- Molecular Formula
- C17H23BrN4O4S
- Molecular Weight
- 458.062338316 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(4-bromophenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C17H23BrN4O4S/c18-14-1-3-15(4-2-14)27(25,26)22-11-9-20(10-12-22)16(23)13-5-7-21(8-6-13)17(19)24/h1-4,13H,5-12H2,(H2,19,24)
- InChI Key
- GYLDLFYVTGKEHZ-UHFFFAOYSA-N
- SMILES
- NC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1
- Source
- ZINC000012784798
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 104.02 Å2 | LogP | 1.169 |
| LogS | -2.763 | LogD | 1.519 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.991 |
| HIA | 0.974 | F20 % | 0.99 |
| F30 % | 0.603 | Caco-2 | -4.542 |
| MDCK | -5.206 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.908 | PPB | 96.37 |
| VD | 0.378 | Fu | 0.602 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.409 |
| CYP2A6 substrate | 0.311 | CYP2B6 substrate | 0.56 |
| CYP2C19 inhibitor | 0.352 | CYP2C19 substrate | 0.717 |
| CYP2C8 substrate | 0.596 | CYP2C9 inhibitor | 0.087 |
| CYP2C9 substrate | 0.938 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.83 | CYP2E1 substrate | 0.68 |
| CYP3A4 inhibitor | 0.134 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.061 | CL | 3.147 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.336 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.079 | Rat Oral Acute Toxicity | 0.493 |
| FDAMDD | 0.828 | Skin Sensitization | 0.115 |
| Carcinogenicity | 0.584 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.047 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.124 | IGC50 | 2.356 |
| LC50FM | -16.643 | LC50DM | -2.263 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.279 | NR-AR-LBD | 0.33 |
| NR-AhR | 0.053 | NR-Aromatase | 0.024 |
| NR-ER | 0.24 | NR-ER-LBD | 0.385 |
| NR-PPAR-gamma | 0.112 | SR-ARE | 0.499 |
| SR-ATAD5 | 0.288 | SR-HSE | 0.122 |
| SR-MMP | 0.009 | SR-p53 | 0.049 |
Similar covalent drugs
No similar covalent drugs found for this compound.