Compound information
- Natural Products
- ZC1012927
- Molecular Formula
- C14H15F3N6OS
- Molecular Weight
- 372.09801476 g/mol
- Structure
-
- IUPAC Name
- 4-(3-amino-1,2,4-thiadiazol-5-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C14H15F3N6OS/c15-14(16,17)9-2-1-3-10(8-9)19-12(24)22-4-6-23(7-5-22)13-20-11(18)21-25-13/h1-3,8H,4-7H2,(H2,18,21)(H,19,24)
- InChI Key
- ORXGOSORLJDLHY-UHFFFAOYSA-N
- SMILES
- Nc1nsc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1
- Source
- ZINC000253426769
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 11 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 87.38 Å2 | LogP | 3.286 |
| LogS | -4.416 | LogD | 3.198 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.052 | Pgp substrate | 0.525 |
| HIA | 0.963 | F20 % | 0.943 |
| F30 % | 0.968 | Caco-2 | -4.999 |
| MDCK | -5.138 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.735 | PPB | 92.448 |
| VD | 1.51 | Fu | 1.39 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.66 | CYP1A2 substrate | 0.627 |
| CYP2A6 substrate | 0.425 | CYP2B6 substrate | 0.69 |
| CYP2C19 inhibitor | 0.941 | CYP2C19 substrate | 0.808 |
| CYP2C8 substrate | 0.528 | CYP2C9 inhibitor | 0.482 |
| CYP2C9 substrate | 0.062 | CYP2D6 inhibitor | 0.69 |
| CYP2D6 substrate | 0.484 | CYP2E1 substrate | 0.3 |
| CYP3A4 inhibitor | 0.311 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.294 | CL | 5.598 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.626 | Hepatotoxicity | 0.894 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.55 |
| FDAMDD | 0.534 | Skin Sensitization | 0.677 |
| Carcinogenicity | 0.455 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.953 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.775 | IGC50 | 3.204 |
| LC50FM | -7.382 | LC50DM | -1.596 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.388 | NR-AR-LBD | 0.27 |
| NR-AhR | 0.725 | NR-Aromatase | 0.032 |
| NR-ER | 0.541 | NR-ER-LBD | 0.271 |
| NR-PPAR-gamma | 0.471 | SR-ARE | 0.875 |
| SR-ATAD5 | 0.547 | SR-HSE | 0.063 |
| SR-MMP | 0.031 | SR-p53 | 0.462 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.