Compound information
- Natural Products
- ZC2185396
- Molecular Formula
- C17H24N4OS
- Molecular Weight
- 332.167082388 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(dimethylamino)butyl]-1-methyl-3-(5-phenylthiazol-2-yl)urea
- InChI
- InChI=1S/C17H24N4OS/c1-20(2)11-7-8-12-21(3)17(22)19-16-18-13-15(23-16)14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H,18,19,22)
- InChI Key
- NLJZPCBUZPRJNA-UHFFFAOYSA-N
- SMILES
- CN(C)CCCCN(C)C(=O)Nc1ncc(-c2ccccc2)s1
- Source
- ZINC000072305868
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 3.107 |
| LogS | -3.508 | LogD | 3.445 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.702 |
| HIA | 0.939 | F20 % | 0.994 |
| F30 % | 0.467 | Caco-2 | -4.532 |
| MDCK | -4.806 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.762 | PPB | 70.069 |
| VD | 1.683 | Fu | 0.608 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.594 | CYP1A2 substrate | 0.816 |
| CYP2A6 substrate | 0.733 | CYP2B6 substrate | 0.813 |
| CYP2C19 inhibitor | 0.051 | CYP2C19 substrate | 0.938 |
| CYP2C8 substrate | 0.826 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.066 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.95 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.121 | CL | 8.944 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.453 | Hepatotoxicity | 0.134 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.088 |
| FDAMDD | 0.235 | Skin Sensitization | 0.981 |
| Carcinogenicity | 0.082 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.878 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.02 | IGC50 | 3.347 |
| LC50FM | 5.303 | LC50DM | -0.925 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.413 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.965 | NR-Aromatase | 0.036 |
| NR-ER | 0.301 | NR-ER-LBD | 0.302 |
| NR-PPAR-gamma | 0.464 | SR-ARE | 0.339 |
| SR-ATAD5 | 0.624 | SR-HSE | 0.092 |
| SR-MMP | 0.269 | SR-p53 | 0.053 |
Similar covalent drugs
No similar covalent drugs found for this compound.