Compound information
- Natural Products
- ZC2296878
- Molecular Formula
- C20H22N4O3S
- Molecular Weight
- 398.141261564 g/mol
- Structure
-
- IUPAC Name
- 3-(benzylcarbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
- InChI
- InChI=1S/C20H22N4O3S/c1-2-27-15-8-9-16-17(12-15)28-20(23-16)24-18(25)10-11-21-19(26)22-13-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3,(H2,21,22,26)(H,23,24,25)
- InChI Key
- GXNBHXVKWJEZKC-UHFFFAOYSA-N
- SMILES
- CCOc1ccc2nc(NC(=O)CCNC(=O)NCc3ccccc3)sc2c1
- Source
- ZINC000032868981
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 92.35 Å2 | LogP | 3.249 |
| LogS | -4.428 | LogD | 3.872 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.545 | Pgp substrate | 0.02 |
| HIA | 0.952 | F20 % | 0.947 |
| F30 % | 0.004 | Caco-2 | -4.845 |
| MDCK | -5.014 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.227 | PPB | 97.199 |
| VD | 0.84 | Fu | 1.805 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.92 | CYP1A2 substrate | 0.839 |
| CYP2A6 substrate | 0.661 | CYP2B6 substrate | 0.786 |
| CYP2C19 inhibitor | 0.977 | CYP2C19 substrate | 0.95 |
| CYP2C8 substrate | 0.828 | CYP2C9 inhibitor | 0.952 |
| CYP2C9 substrate | 0.988 | CYP2D6 inhibitor | 0.177 |
| CYP2D6 substrate | 0.78 | CYP2E1 substrate | 0.567 |
| CYP3A4 inhibitor | 0.824 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.43 | CL | 5.664 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.141 | Hepatotoxicity | 0.827 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.268 | Skin Sensitization | 0.447 |
| Carcinogenicity | 0.168 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.062 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.576 | IGC50 | 3.348 |
| LC50FM | 3.872 | LC50DM | 1.077 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.695 | NR-AR-LBD | 0.371 |
| NR-AhR | 0.985 | NR-Aromatase | 0.028 |
| NR-ER | 0.703 | NR-ER-LBD | 0.292 |
| NR-PPAR-gamma | 0.609 | SR-ARE | 0.724 |
| SR-ATAD5 | 0.81 | SR-HSE | 0.075 |
| SR-MMP | 0.862 | SR-p53 | 0.737 |
Similar covalent drugs
No similar covalent drugs found for this compound.