Compound information
- Natural Products
- ZC2612686
- Molecular Formula
- C18H19N3O3S2
- Molecular Weight
- 389.086783468 g/mol
- Structure
-
- IUPAC Name
- 1-[(3,4-dimethoxyphenyl)methyl]-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
- InChI
- InChI=1S/C18H19N3O3S2/c1-23-14-7-4-11(8-15(14)24-2)10-19-17(22)21-18-20-13-6-5-12(25-3)9-16(13)26-18/h4-9H,10H2,1-3H3,(H2,19,20,21,22)
- InChI Key
- GPZBLZJKARCIKM-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)Nc2nc3ccc(SC)cc3s2)cc1OC
- Source
- ZINC000038671460
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 | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 72.48 Å2 | LogP | 3.54 |
| LogS | -5.358 | LogD | 4.128 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.529 |
| HIA | 0.964 | F20 % | 0.988 |
| F30 % | 0.313 | Caco-2 | -4.989 |
| MDCK | -5.154 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.16 | PPB | 99.313 |
| VD | 0.636 | Fu | 2.122 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.835 |
| CYP2A6 substrate | 0.639 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.926 | CYP2C19 substrate | 0.944 |
| CYP2C8 substrate | 0.86 | CYP2C9 inhibitor | 0.927 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.128 |
| CYP2D6 substrate | 0.837 | CYP2E1 substrate | 0.959 |
| CYP3A4 inhibitor | 0.858 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.472 | CL | 9.092 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.105 | Hepatotoxicity | 0.907 |
| Mutagenicity | 0.403 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.284 | Skin Sensitization | 0.277 |
| Carcinogenicity | 0.588 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.539 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.158 | IGC50 | 3.652 |
| LC50FM | 4.721 | LC50DM | 5.866 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.566 | NR-AR-LBD | 0.4 |
| NR-AhR | 0.986 | NR-Aromatase | 0.036 |
| NR-ER | 0.672 | NR-ER-LBD | 0.376 |
| NR-PPAR-gamma | 0.677 | SR-ARE | 0.777 |
| SR-ATAD5 | 0.787 | SR-HSE | 0.09 |
| SR-MMP | 0.941 | SR-p53 | 0.809 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.