Compound information
- Natural Products
- ZC2144766
- Molecular Formula
- C15H14N4O2S2
- Molecular Weight
- 346.055817688 g/mol
- Structure
-
- IUPAC Name
- 1-[(4-methoxyphenyl)methyl]-3-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea
- InChI
- InChI=1S/C15H14N4O2S2/c1-21-11-6-4-10(5-7-11)9-16-14(20)17-15-19-18-13(23-15)12-3-2-8-22-12/h2-8H,9H2,1H3,(H2,16,17,19,20)
- InChI Key
- VCKXANAIYGRBHS-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)Nc2nnc(-c3cccs3)s2)cc1
- Source
- ZINC000048188052
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 | 76.14 Å2 | LogP | 3.266 |
| LogS | -4.26 | LogD | 3.972 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.488 | Pgp substrate | 0.012 |
| HIA | 0.948 | F20 % | 0.993 |
| F30 % | 0.134 | Caco-2 | -4.839 |
| MDCK | -4.721 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.034 | PPB | 100.368 |
| VD | 0.593 | Fu | 1.833 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.84 |
| CYP2A6 substrate | 0.393 | CYP2B6 substrate | 0.673 |
| CYP2C19 inhibitor | 0.91 | CYP2C19 substrate | 0.869 |
| CYP2C8 substrate | 0.806 | CYP2C9 inhibitor | 0.968 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.362 |
| CYP2D6 substrate | 0.964 | CYP2E1 substrate | 0.335 |
| CYP3A4 inhibitor | 0.962 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.35 | CL | 7.828 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.095 | Hepatotoxicity | 0.96 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.148 | Skin Sensitization | 0.819 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.752 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.624 | IGC50 | 3.291 |
| LC50FM | 4.679 | LC50DM | 3.854 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.699 | NR-AR-LBD | 0.274 |
| NR-AhR | 0.954 | NR-Aromatase | 0.034 |
| NR-ER | 0.746 | NR-ER-LBD | 0.332 |
| NR-PPAR-gamma | 0.692 | SR-ARE | 0.656 |
| SR-ATAD5 | 0.745 | SR-HSE | 0.056 |
| SR-MMP | 0.607 | SR-p53 | 0.154 |
Similar covalent drugs
No similar covalent drugs found for this compound.