Compound information
- Natural Products
- ZC2189515
- Molecular Formula
- C18H20N4OS
- Molecular Weight
- 340.13578226 g/mol
- Structure
-
- IUPAC Name
- 1-(1,3-benzothiazol-2-yl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea
- InChI
- InChI=1S/C18H20N4OS/c1-22(2)12-14-9-7-13(8-10-14)11-19-17(23)21-18-20-15-5-3-4-6-16(15)24-18/h3-10H,11-12H2,1-2H3,(H2,19,20,21,23)
- InChI Key
- HYBMEMIUSPFSCI-UHFFFAOYSA-N
- SMILES
- CN(C)Cc1ccc(CNC(=O)Nc2nc3ccccc3s2)cc1
- Source
- ZINC000010280599
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.26 Å2 | LogP | 3.301 |
| LogS | -3.837 | LogD | 3.881 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.332 | Pgp substrate | 0.935 |
| HIA | 0.929 | F20 % | 0.993 |
| F30 % | 0.293 | Caco-2 | -4.67 |
| MDCK | -4.874 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.487 | PPB | 94.623 |
| VD | 2.324 | Fu | 1.33 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.944 | CYP1A2 substrate | 0.868 |
| CYP2A6 substrate | 0.693 | CYP2B6 substrate | 0.791 |
| CYP2C19 inhibitor | 0.606 | CYP2C19 substrate | 0.949 |
| CYP2C8 substrate | 0.959 | CYP2C9 inhibitor | 0.565 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.905 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.775 |
| CYP3A4 inhibitor | 0.156 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.202 | CL | 9.713 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.883 | Hepatotoxicity | 0.322 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.07 |
| FDAMDD | 0.351 | Skin Sensitization | 0.962 |
| Carcinogenicity | 0.373 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.92 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.508 | IGC50 | 3.56 |
| LC50FM | 4.267 | LC50DM | 0.787 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.16 | NR-AR-LBD | 0.283 |
| NR-AhR | 0.978 | NR-Aromatase | 0.035 |
| NR-ER | 0.324 | NR-ER-LBD | 0.264 |
| NR-PPAR-gamma | 0.542 | SR-ARE | 0.391 |
| SR-ATAD5 | 0.561 | SR-HSE | 0.07 |
| SR-MMP | 0.677 | SR-p53 | 0.092 |
Similar covalent drugs
No similar covalent drugs found for this compound.