Compound information
- Natural Products
- ZC721757
- Molecular Formula
- C21H28N4O5S
- Molecular Weight
- 448.178040996 g/mol
- Structure
-
- IUPAC Name
- 2-[(4R)-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-/m1/s1
- InChI Key
- WDBKHHZODXUPKO-OAQYLSRUSA-N
- SMILES
- Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)cc1S(=O)(=O)N1CCCCC1
- Source
- ZINC000013117918
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 | 2.894 |
| LogS | -4.652 | LogD | 2.064 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.768 |
| HIA | 0.952 | F20 % | 0.949 |
| F30 % | 0.084 | Caco-2 | -6.235 |
| MDCK | -5.888 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.938 | PPB | 93.738 |
| VD | 0.651 | Fu | 1.254 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.676 |
| CYP2A6 substrate | 0.552 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.774 | CYP2C19 substrate | 0.858 |
| CYP2C8 substrate | 0.71 | CYP2C9 inhibitor | 0.807 |
| CYP2C9 substrate | 0.98 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.446 | CYP2E1 substrate | 0.361 |
| CYP3A4 inhibitor | 0.86 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.273 | CL | 6.978 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.696 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.371 | Skin Sensitization | 0.192 |
| Carcinogenicity | 0.482 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.021 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.382 | IGC50 | 1.977 |
| LC50FM | -8.103 | LC50DM | 0.455 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.249 | NR-AR-LBD | 0.304 |
| NR-AhR | 0.16 | NR-Aromatase | 0.144 |
| NR-ER | 0.421 | NR-ER-LBD | 0.391 |
| NR-PPAR-gamma | 0.53 | SR-ARE | 0.624 |
| SR-ATAD5 | 0.423 | SR-HSE | 0.052 |
| SR-MMP | 0.249 | SR-p53 | 0.498 |
Similar covalent drugs
No similar covalent drugs found for this compound.