Compound information
- Natural Products
- ZC1879880
- Molecular Formula
- C18H18N4O3S
- Molecular Weight
- 370.109961436 g/mol
- Structure
-
- IUPAC Name
- N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(ureidomethyl)benzamide
- InChI
- InChI=1S/C18H18N4O3S/c1-2-25-13-7-8-14-15(9-13)26-18(21-14)22-16(23)12-5-3-11(4-6-12)10-20-17(19)24/h3-9H,2,10H2,1H3,(H3,19,20,24)(H,21,22,23)
- InChI Key
- RRNVEHCLUYPBCD-UHFFFAOYSA-N
- SMILES
- CCOc1ccc2nc(NC(=O)c3ccc(CNC(N)=O)cc3)sc2c1
- Source
- ZINC000009691008
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 106.34 Å2 | LogP | 3.194 |
| LogS | -4.344 | LogD | 3.365 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.971 | Pgp substrate | 0.215 |
| HIA | 0.963 | F20 % | 0.989 |
| F30 % | 0.378 | Caco-2 | -4.976 |
| MDCK | -4.973 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.263 | PPB | 98.747 |
| VD | 0.824 | Fu | 1.446 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.293 | CYP1A2 substrate | 0.847 |
| CYP2A6 substrate | 0.518 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.544 | CYP2C19 substrate | 0.937 |
| CYP2C8 substrate | 0.768 | CYP2C9 inhibitor | 0.551 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.693 | CYP2E1 substrate | 0.85 |
| CYP3A4 inhibitor | 0.133 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.207 | CL | 4.973 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.058 | Hepatotoxicity | 0.812 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.151 | Skin Sensitization | 0.046 |
| Carcinogenicity | 0.752 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.017 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.449 | IGC50 | 3.981 |
| LC50FM | 3.187 | LC50DM | -0.331 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.613 | NR-AR-LBD | 0.508 |
| NR-AhR | 0.979 | NR-Aromatase | 0.042 |
| NR-ER | 0.796 | NR-ER-LBD | 0.521 |
| NR-PPAR-gamma | 0.856 | SR-ARE | 0.89 |
| SR-ATAD5 | 0.846 | SR-HSE | 0.173 |
| SR-MMP | 0.958 | SR-p53 | 0.855 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.