Compound information
- Natural Products
- ZC2897771
- Molecular Formula
- C19H16N4O5S
- Molecular Weight
- 412.084140612 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[(4-nitrophenyl)carbamoylamino]-4-phenyl-thiazole-5-carboxylate
- InChI
- InChI=1S/C19H16N4O5S/c1-2-28-17(24)16-15(12-6-4-3-5-7-12)21-19(29-16)22-18(25)20-13-8-10-14(11-9-13)23(26)27/h3-11H,2H2,1H3,(H2,20,21,22,25)
- InChI Key
- RUSAIAXJVUSCTO-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1sc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1
- Source
- ZINC000004079341
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 123.46 Å2 | LogP | 4.178 |
| LogS | -5.664 | LogD | 4.148 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.682 | Pgp substrate | 0.004 |
| HIA | 0.965 | F20 % | 0.983 |
| F30 % | 0.024 | Caco-2 | -5.524 |
| MDCK | -4.567 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 100.641 |
| VD | 0.584 | Fu | 1.988 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.713 | CYP1A2 substrate | 0.822 |
| CYP2A6 substrate | 0.683 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.911 | CYP2C19 substrate | 0.87 |
| CYP2C8 substrate | 0.788 | CYP2C9 inhibitor | 0.908 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.712 |
| CYP2D6 substrate | 0.503 | CYP2E1 substrate | 0.23 |
| CYP3A4 inhibitor | 0.231 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.339 | CL | 7.089 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.942 |
| Mutagenicity | 0.647 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.103 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.964 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.016 | Respiratory Toxicity | 0.409 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.799 | IGC50 | 3.767 |
| LC50FM | 5.739 | LC50DM | 4.085 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.796 | NR-AR-LBD | 0.32 |
| NR-AhR | 0.989 | NR-Aromatase | 0.034 |
| NR-ER | 0.82 | NR-ER-LBD | 0.633 |
| NR-PPAR-gamma | 0.774 | SR-ARE | 0.862 |
| SR-ATAD5 | 0.844 | SR-HSE | 0.135 |
| SR-MMP | 0.967 | SR-p53 | 0.874 |
Similar covalent drugs
No similar covalent drugs found for this compound.