Compound information
- Natural Products
- ZC1916106
- Molecular Formula
- C17H17N3O2S
- Molecular Weight
- 327.104147784 g/mol
- Structure
-
- IUPAC Name
- 1-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]urea
- InChI
- InChI=1S/C17H17N3O2S/c1-22-13-8-6-12(7-9-13)10-18-17(21)19-11-16-20-14-4-2-3-5-15(14)23-16/h2-9H,10-11H2,1H3,(H2,18,19,21)
- InChI Key
- PGRVKKRECFFUNW-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)NCc2nc3ccccc3s2)cc1
- Source
- ZINC000025089961
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 2.991 |
| LogS | -4.33 | LogD | 3.306 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.884 | Pgp substrate | 0.775 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.015 | Caco-2 | -4.634 |
| MDCK | -4.989 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.183 | PPB | 98.865 |
| VD | 0.775 | Fu | 1.466 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.853 |
| CYP2A6 substrate | 0.508 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.916 | CYP2C19 substrate | 0.915 |
| CYP2C8 substrate | 0.845 | CYP2C9 inhibitor | 0.964 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.081 |
| CYP2D6 substrate | 0.938 | CYP2E1 substrate | 0.735 |
| CYP3A4 inhibitor | 0.974 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.565 | CL | 6.873 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.162 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.484 | Skin Sensitization | 0.58 |
| Carcinogenicity | 0.692 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.157 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.027 | IGC50 | 4.194 |
| LC50FM | 3.895 | LC50DM | 1.206 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.261 | NR-AR-LBD | 0.358 |
| NR-AhR | 0.923 | NR-Aromatase | 0.029 |
| NR-ER | 0.623 | NR-ER-LBD | 0.236 |
| NR-PPAR-gamma | 0.528 | SR-ARE | 0.602 |
| SR-ATAD5 | 0.617 | SR-HSE | 0.055 |
| SR-MMP | 0.167 | SR-p53 | 0.248 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.