Compound information
- Natural Products
- ZC2052772
- Molecular Formula
- C25H32N4O4S
- Molecular Weight
- 484.214426504 g/mol
- Structure
-
- IUPAC Name
- N-phenyl-4-[4-(p-tolylsulfonyl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C25H32N4O4S/c1-20-8-10-23(11-9-20)34(32,33)29-15-5-14-27(18-19-29)24(30)21-12-16-28(17-13-21)25(31)26-22-6-3-2-4-7-22/h2-4,6-11,21H,5,12-19H2,1H3,(H,26,31)
- InChI Key
- QXVXAOOJGKRRMJ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCN(C(=O)Nc4ccccc4)CC3)CC2)cc1
- Source
- ZINC000025916449
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 34 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 90.03 Å2 | LogP | 2.793 |
| LogS | -4.16 | LogD | 3.095 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.089 | Pgp substrate | 0.994 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.663 | Caco-2 | -4.586 |
| MDCK | -5.136 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.298 | PPB | 94.236 |
| VD | 0.722 | Fu | 1.181 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.549 |
| CYP2A6 substrate | 0.457 | CYP2B6 substrate | 0.602 |
| CYP2C19 inhibitor | 0.758 | CYP2C19 substrate | 0.715 |
| CYP2C8 substrate | 0.696 | CYP2C9 inhibitor | 0.692 |
| CYP2C9 substrate | 0.983 | CYP2D6 inhibitor | 0.082 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.638 |
| CYP3A4 inhibitor | 0.642 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.349 | CL | 3.171 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.224 | Hepatotoxicity | 0.568 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.353 |
| FDAMDD | 0.664 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.116 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.214 | IGC50 | 3.434 |
| LC50FM | -13.498 | LC50DM | -5.893 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.188 | NR-AR-LBD | 0.281 |
| NR-AhR | 0.387 | NR-Aromatase | 0.128 |
| NR-ER | 0.317 | NR-ER-LBD | 0.365 |
| NR-PPAR-gamma | 0.121 | SR-ARE | 0.835 |
| SR-ATAD5 | 0.308 | SR-HSE | 0.105 |
| SR-MMP | 0.031 | SR-p53 | 0.074 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.