Compound information
- Natural Products
- ZC1268819
- Molecular Formula
- C19H18N4O5S
- Molecular Weight
- 414.099790676 g/mol
- Structure
-
- IUPAC Name
- N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxo-imidazolidin-1-yl]acetamide
- InChI
- InChI=1S/C19H18N4O5S/c1-19(11-3-4-11)16(25)23(18(26)22-19)7-15(24)21-17-20-12(8-29-17)10-2-5-13-14(6-10)28-9-27-13/h2,5-6,8,11H,3-4,7,9H2,1H3,(H,22,26)(H,20,21,24)/t19-/m0/s1
- InChI Key
- WUBUSVFBKMXCER-IBGZPJMESA-N
- SMILES
- C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)C1=O
- Source
- ZINC000006649122
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 5 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 109.86 Å2 | LogP | 3.19 |
| LogS | -4.831 | LogD | 2.631 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.219 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.607 |
| F30 % | 0.006 | Caco-2 | -6.13 |
| MDCK | -5.63 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.71 | PPB | 96.454 |
| VD | 0.895 | Fu | 1.323 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.855 | CYP1A2 substrate | 0.541 |
| CYP2A6 substrate | 0.446 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.178 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.488 | CYP2C9 inhibitor | 0.215 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.808 | CYP2E1 substrate | 0.476 |
| CYP3A4 inhibitor | 0.924 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.28 | CL | 11.291 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.804 |
| Mutagenicity | 0.282 | Rat Oral Acute Toxicity | 0.092 |
| FDAMDD | 0.315 | Skin Sensitization | 0.033 |
| Carcinogenicity | 0.915 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.94 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.549 | IGC50 | 2.776 |
| LC50FM | -5.651 | LC50DM | 3.15 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.882 | NR-AR-LBD | 0.481 |
| NR-AhR | 0.909 | NR-Aromatase | 0.06 |
| NR-ER | 0.73 | NR-ER-LBD | 0.569 |
| NR-PPAR-gamma | 0.849 | SR-ARE | 0.875 |
| SR-ATAD5 | 0.909 | SR-HSE | 0.641 |
| SR-MMP | 0.943 | SR-p53 | 0.886 |
Similar covalent drugs
No similar covalent drugs found for this compound.