Compound information
- Natural Products
- ZC2593388
- Molecular Formula
- C18H17N3O4S
- Molecular Weight
- 371.093977024 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoate
- InChI
- InChI=1S/C18H17N3O4S/c1-3-25-16(22)11-4-6-12(7-5-11)19-17(23)21-18-20-14-9-8-13(24-2)10-15(14)26-18/h4-10H,3H2,1-2H3,(H2,19,20,21,23)
- InChI Key
- ZLJNILWPDOTKOC-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1ccc(NC(=O)Nc2nc3ccc(OC)cc3s2)cc1
- Source
- ZINC000001565486
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 89.55 Å2 | LogP | 4.222 |
| LogS | -5.756 | LogD | 4.133 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.946 | Pgp substrate | 0.011 |
| HIA | 0.961 | F20 % | 0.973 |
| F30 % | 0.044 | Caco-2 | -4.897 |
| MDCK | -4.496 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.026 | PPB | 98.632 |
| VD | 0.831 | Fu | 1.846 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.978 | CYP1A2 substrate | 0.845 |
| CYP2A6 substrate | 0.603 | CYP2B6 substrate | 0.757 |
| CYP2C19 inhibitor | 0.929 | CYP2C19 substrate | 0.923 |
| CYP2C8 substrate | 0.75 | CYP2C9 inhibitor | 0.615 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.724 |
| CYP2D6 substrate | 0.909 | CYP2E1 substrate | 0.78 |
| CYP3A4 inhibitor | 0.195 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.604 | CL | 9.059 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.152 | Hepatotoxicity | 0.352 |
| Mutagenicity | 0.24 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.199 | Skin Sensitization | 0.56 |
| Carcinogenicity | 0.541 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.298 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.838 | IGC50 | 3.593 |
| LC50FM | 4.302 | LC50DM | 4.779 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.75 | NR-AR-LBD | 0.439 |
| NR-AhR | 0.992 | NR-Aromatase | 0.037 |
| NR-ER | 0.847 | NR-ER-LBD | 0.646 |
| NR-PPAR-gamma | 0.684 | SR-ARE | 0.887 |
| SR-ATAD5 | 0.875 | SR-HSE | 0.152 |
| SR-MMP | 0.973 | SR-p53 | 0.877 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.