Compound information
- Natural Products
- ZC560432
- Molecular Formula
- C14H18N6O2S
- Molecular Weight
- 334.121194816 g/mol
- Structure
-
- IUPAC Name
- 4-(3-amino-1,2,4-thiadiazol-5-yl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C14H18N6O2S/c1-22-11-4-2-3-10(9-11)16-13(21)19-5-7-20(8-6-19)14-17-12(15)18-23-14/h2-4,9H,5-8H2,1H3,(H2,15,18)(H,16,21)
- InChI Key
- UBYIMYWUEUWZKE-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)N2CCN(c3nc(N)ns3)CC2)c1
- Source
- ZINC000253426969
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 96.61 Å2 | LogP | 2.086 |
| LogS | -3.817 | LogD | 2.407 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.026 |
| HIA | 0.962 | F20 % | 0.985 |
| F30 % | 0.866 | Caco-2 | -4.837 |
| MDCK | -5.358 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.773 | PPB | 94.553 |
| VD | 0.964 | Fu | 1.249 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.724 | CYP1A2 substrate | 0.719 |
| CYP2A6 substrate | 0.263 | CYP2B6 substrate | 0.687 |
| CYP2C19 inhibitor | 0.815 | CYP2C19 substrate | 0.791 |
| CYP2C8 substrate | 0.619 | CYP2C9 inhibitor | 0.11 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.806 |
| CYP2D6 substrate | 0.754 | CYP2E1 substrate | 0.27 |
| CYP3A4 inhibitor | 0.554 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.806 | CL | 5.991 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.749 | Hepatotoxicity | 0.505 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.274 |
| FDAMDD | 0.585 | Skin Sensitization | 0.028 |
| Carcinogenicity | 0.976 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.915 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.48 | IGC50 | 2.369 |
| LC50FM | -5.013 | LC50DM | -5.219 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.334 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.824 | NR-Aromatase | 0.025 |
| NR-ER | 0.637 | NR-ER-LBD | 0.287 |
| NR-PPAR-gamma | 0.365 | SR-ARE | 0.773 |
| SR-ATAD5 | 0.756 | SR-HSE | 0.067 |
| SR-MMP | 0.015 | SR-p53 | 0.148 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.