Compound information
- Natural Products
- ZC1860768
- Molecular Formula
- C15H16F3N5OS
- Molecular Weight
- 371.102765792 g/mol
- Structure
-
- IUPAC Name
- 4-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C15H16F3N5OS/c1-10-19-14(25-21-10)23-8-6-22(7-9-23)13(24)20-12-5-3-2-4-11(12)15(16,17)18/h2-5H,6-9H2,1H3,(H,20,24)
- InChI Key
- GQISPEVXZYDQDZ-UHFFFAOYSA-N
- SMILES
- Cc1nsc(N2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)n1
- Source
- ZINC000072311224
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 3.221 |
| LogS | -4.432 | LogD | 3.228 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.06 | Pgp substrate | 0.744 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.98 | Caco-2 | -4.544 |
| MDCK | -4.498 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.256 | PPB | 92.052 |
| VD | 0.937 | Fu | 1.604 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.947 | CYP1A2 substrate | 0.623 |
| CYP2A6 substrate | 0.546 | CYP2B6 substrate | 0.676 |
| CYP2C19 inhibitor | 0.728 | CYP2C19 substrate | 0.868 |
| CYP2C8 substrate | 0.631 | CYP2C9 inhibitor | 0.267 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.948 | CYP2E1 substrate | 0.403 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.17 | CL | 4.551 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.114 | Hepatotoxicity | 0.877 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.505 |
| FDAMDD | 0.798 | Skin Sensitization | 0.851 |
| Carcinogenicity | 0.734 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.939 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.851 | IGC50 | 3.121 |
| LC50FM | -3.385 | LC50DM | -3.193 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.349 | NR-AR-LBD | 0.262 |
| NR-AhR | 0.628 | NR-Aromatase | 0.03 |
| NR-ER | 0.444 | NR-ER-LBD | 0.276 |
| NR-PPAR-gamma | 0.458 | SR-ARE | 0.836 |
| SR-ATAD5 | 0.496 | SR-HSE | 0.059 |
| SR-MMP | 0.011 | SR-p53 | 0.113 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.