Compound information
- Natural Products
- ZC974334
- Molecular Formula
- C15H17N5O2S
- Molecular Weight
- 331.110295784 g/mol
- Structure
-
- IUPAC Name
- 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpyrazol-3-yl)ethyl]urea
- InChI
- InChI=1S/C15H17N5O2S/c1-20-10(6-8-17-20)5-7-16-14(21)19-15-18-12-4-3-11(22-2)9-13(12)23-15/h3-4,6,8-9H,5,7H2,1-2H3,(H2,16,18,19,21)
- InChI Key
- TYHKWDDULZYBEV-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(NC(=O)NCCc3ccnn3C)sc2c1
- Source
- ZINC000097377563
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.07 Å2 | LogP | 1.983 |
| LogS | -3.558 | LogD | 2.595 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.109 | Pgp substrate | 0.106 |
| HIA | 0.957 | F20 % | 0.992 |
| F30 % | 0.526 | Caco-2 | -4.857 |
| MDCK | -4.785 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.234 | PPB | 84.687 |
| VD | 0.92 | Fu | 1.152 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.857 |
| CYP2A6 substrate | 0.71 | CYP2B6 substrate | 0.749 |
| CYP2C19 inhibitor | 0.852 | CYP2C19 substrate | 0.921 |
| CYP2C8 substrate | 0.596 | CYP2C9 inhibitor | 0.698 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.283 |
| CYP2D6 substrate | 0.91 | CYP2E1 substrate | 0.53 |
| CYP3A4 inhibitor | 0.71 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.537 | CL | 7.938 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.045 | Hepatotoxicity | 0.388 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.087 |
| FDAMDD | 0.583 | Skin Sensitization | 0.141 |
| Carcinogenicity | 0.149 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.539 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.814 | IGC50 | 2.674 |
| LC50FM | 0.189 | LC50DM | -0.935 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.204 | NR-AR-LBD | 0.34 |
| NR-AhR | 0.942 | NR-Aromatase | 0.032 |
| NR-ER | 0.588 | NR-ER-LBD | 0.306 |
| NR-PPAR-gamma | 0.471 | SR-ARE | 0.221 |
| SR-ATAD5 | 0.759 | SR-HSE | 0.057 |
| SR-MMP | 0.159 | SR-p53 | 0.146 |
Similar covalent drugs
No similar covalent drugs found for this compound.