Compound information
- Natural Products
- ZC2935888
- Molecular Formula
- C19H18N4O3S2
- Molecular Weight
- 414.082032436 g/mol
- Structure
-
- IUPAC Name
- 1-[(3,4-dimethoxyphenyl)methyl]-3-(7-methylthiazolo[4,5-g][1,3]benzothiazol-2-yl)urea
- InChI
- InChI=1S/C19H18N4O3S2/c1-10-21-12-5-6-13-17(16(12)27-10)28-19(22-13)23-18(24)20-9-11-4-7-14(25-2)15(8-11)26-3/h4-8H,9H2,1-3H3,(H2,20,22,23,24)
- InChI Key
- FLKSUNOXNTUJLZ-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc1OC
- Source
- ZINC000042381148
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 85.37 Å2 | LogP | 3.604 |
| LogS | -4.986 | LogD | 3.776 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.998 | Pgp substrate | 0.175 |
| HIA | 0.961 | F20 % | 0.583 |
| F30 % | 0.121 | Caco-2 | -4.661 |
| MDCK | -5.098 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.039 | PPB | 95.956 |
| VD | 0.611 | Fu | 1.963 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.826 | CYP1A2 substrate | 0.867 |
| CYP2A6 substrate | 0.464 | CYP2B6 substrate | 0.374 |
| CYP2C19 inhibitor | 0.729 | CYP2C19 substrate | 0.858 |
| CYP2C8 substrate | 0.662 | CYP2C9 inhibitor | 0.873 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.084 |
| CYP2D6 substrate | 0.744 | CYP2E1 substrate | 0.553 |
| CYP3A4 inhibitor | 0.866 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.427 | CL | 7.09 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.079 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.842 | Rat Oral Acute Toxicity | 0.054 |
| FDAMDD | 0.906 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.985 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.094 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.455 | IGC50 | 4.286 |
| LC50FM | 1.509 | LC50DM | 3.026 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.711 | NR-AR-LBD | 0.826 |
| NR-AhR | 0.994 | NR-Aromatase | 0.028 |
| NR-ER | 0.647 | NR-ER-LBD | 0.44 |
| NR-PPAR-gamma | 0.826 | SR-ARE | 0.85 |
| SR-ATAD5 | 0.904 | SR-HSE | 0.073 |
| SR-MMP | 0.944 | SR-p53 | 0.918 |
Similar covalent drugs
No similar covalent drugs found for this compound.