Compound information
- Natural Products
- ZC2853682
- Molecular Formula
- C19H17N3O3S
- Molecular Weight
- 367.099062404 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-phenyl-2-(phenylcarbamoylamino)thiazole-5-carboxylate
- InChI
- InChI=1S/C19H17N3O3S/c1-2-25-17(23)16-15(13-9-5-3-6-10-13)21-19(26-16)22-18(24)20-14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H2,20,21,22,24)
- InChI Key
- DHASJCUMZZTICD-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1sc(NC(=O)Nc2ccccc2)nc1-c1ccccc1
- Source
- ZINC000001398013
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 80.32 Å2 | LogP | 4.253 |
| LogS | -5.142 | LogD | 4.487 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.865 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.019 | Caco-2 | -5.295 |
| MDCK | -4.454 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.018 | PPB | 100.072 |
| VD | 0.607 | Fu | 2.228 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.811 |
| CYP2A6 substrate | 0.517 | CYP2B6 substrate | 0.719 |
| CYP2C19 inhibitor | 0.977 | CYP2C19 substrate | 0.797 |
| CYP2C8 substrate | 0.693 | CYP2C9 inhibitor | 0.984 |
| CYP2C9 substrate | 0.916 | CYP2D6 inhibitor | 0.564 |
| CYP2D6 substrate | 0.362 | CYP2E1 substrate | 0.327 |
| CYP3A4 inhibitor | 0.063 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.487 | CL | 9.955 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.821 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.048 | Skin Sensitization | 0.927 |
| Carcinogenicity | 0.117 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.122 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.028 | IGC50 | 3.84 |
| LC50FM | 5.493 | LC50DM | 4.434 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.778 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.989 | NR-Aromatase | 0.037 |
| NR-ER | 0.837 | NR-ER-LBD | 0.525 |
| NR-PPAR-gamma | 0.683 | SR-ARE | 0.739 |
| SR-ATAD5 | 0.808 | SR-HSE | 0.125 |
| SR-MMP | 0.957 | SR-p53 | 0.798 |
Similar covalent drugs
No similar covalent drugs found for this compound.