Compound information
- Natural Products
- ZC718576
- Molecular Formula
- C21H28N4O5S
- Molecular Weight
- 448.178040996 g/mol
- Structure
-
- IUPAC Name
- 2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxo-imidazolidin-1-yl]-N-[4-methyl-3-(1-piperidylsulfonyl)phenyl]acetamide
- InChI
- InChI=1S/C21H28N4O5S/c1-14-6-9-16(12-17(14)31(29,30)24-10-4-3-5-11-24)22-18(26)13-25-19(27)21(2,15-7-8-15)23-20(25)28/h6,9,12,15H,3-5,7-8,10-11,13H2,1-2H3,(H,22,26)(H,23,28)/t21-/m0/s1
- InChI Key
- WDBKHHZODXUPKO-NRFANRHFSA-N
- SMILES
- Cc1ccc(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)cc1S(=O)(=O)N1CCCCC1
- Source
- ZINC000013117917
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 115.89 Å2 | LogP | 2.839 |
| LogS | -4.735 | LogD | 1.981 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.787 |
| HIA | 0.94 | F20 % | 0.946 |
| F30 % | 0.125 | Caco-2 | -6.483 |
| MDCK | -5.909 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.749 | PPB | 91.061 |
| VD | 0.924 | Fu | 1.282 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.549 |
| CYP2A6 substrate | 0.634 | CYP2B6 substrate | 0.692 |
| CYP2C19 inhibitor | 0.175 | CYP2C19 substrate | 0.897 |
| CYP2C8 substrate | 0.714 | CYP2C9 inhibitor | 0.884 |
| CYP2C9 substrate | 0.875 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.744 | CYP2E1 substrate | 0.375 |
| CYP3A4 inhibitor | 0.374 | CYP3A4 substrate | 0.886 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.208 | CL | 5.843 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.878 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.038 |
| FDAMDD | 0.479 | Skin Sensitization | 0.104 |
| Carcinogenicity | 0.665 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.028 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.277 | IGC50 | 2.055 |
| LC50FM | -9.853 | LC50DM | 0.788 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.308 | NR-AR-LBD | 0.339 |
| NR-AhR | 0.164 | NR-Aromatase | 0.392 |
| NR-ER | 0.449 | NR-ER-LBD | 0.432 |
| NR-PPAR-gamma | 0.565 | SR-ARE | 0.719 |
| SR-ATAD5 | 0.429 | SR-HSE | 0.061 |
| SR-MMP | 0.389 | SR-p53 | 0.456 |
Similar covalent drugs
No similar covalent drugs found for this compound.