Compound information
- Natural Products
- ZC416430
- Molecular Formula
- C14H18N6OS
- Molecular Weight
- 318.126280196 g/mol
- Structure
-
- IUPAC Name
- 4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C14H18N6OS/c1-2-12-17-14(22-18-12)20-8-6-19(7-9-20)13(21)16-11-4-3-5-15-10-11/h3-5,10H,2,6-9H2,1H3,(H,16,21)
- InChI Key
- YPWHBVHCGQTIFP-UHFFFAOYSA-N
- SMILES
- CCc1nsc(N2CCN(C(=O)Nc3cccnc3)CC2)n1
- Source
- ZINC000095962263
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 1.976 |
| LogS | -3.0 | LogD | 1.856 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.115 | Pgp substrate | 0.345 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.956 | Caco-2 | -4.746 |
| MDCK | -5.231 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.353 | PPB | 92.974 |
| VD | 0.752 | Fu | 1.095 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.279 | CYP1A2 substrate | 0.631 |
| CYP2A6 substrate | 0.508 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.446 | CYP2C19 substrate | 0.68 |
| CYP2C8 substrate | 0.628 | CYP2C9 inhibitor | 0.719 |
| CYP2C9 substrate | 0.226 | CYP2D6 inhibitor | 0.036 |
| CYP2D6 substrate | 0.918 | CYP2E1 substrate | 0.358 |
| CYP3A4 inhibitor | 0.037 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.837 | CL | 6.506 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.576 | Hepatotoxicity | 0.281 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.527 |
| FDAMDD | 0.832 | Skin Sensitization | 0.11 |
| Carcinogenicity | 0.957 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.955 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.776 | IGC50 | 2.326 |
| LC50FM | -3.617 | LC50DM | -6.516 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.196 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.664 | NR-Aromatase | 0.027 |
| NR-ER | 0.525 | NR-ER-LBD | 0.264 |
| NR-PPAR-gamma | 0.325 | SR-ARE | 0.819 |
| SR-ATAD5 | 0.702 | SR-HSE | 0.078 |
| SR-MMP | 0.013 | SR-p53 | 0.074 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.