Compound information
- Natural Products
- ZC1984854
- Molecular Formula
- C20H17F2N5O2S
- Molecular Weight
- 429.107102224 g/mol
- Structure
-
- IUPAC Name
- 4-(2-fluorobenzoyl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H17F2N5O2S/c21-14-7-5-13(6-8-14)17-23-19(30-25-17)24-20(29)27-11-9-26(10-12-27)18(28)15-3-1-2-4-16(15)22/h1-8H,9-12H2,(H,23,24,25,29)
- InChI Key
- MMEIMDMPFPXWIV-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nc(-c2ccc(F)cc2)ns1)N1CCN(C(=O)c2ccccc2F)CC1
- Source
- ZINC001875259868
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.43 Å2 | LogP | 3.305 |
| LogS | -5.148 | LogD | 3.827 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.889 | Pgp substrate | 0.43 |
| HIA | 0.969 | F20 % | 0.992 |
| F30 % | 0.967 | Caco-2 | -4.495 |
| MDCK | -4.983 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 98.141 |
| VD | 0.936 | Fu | 1.585 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.222 | CYP1A2 substrate | 0.714 |
| CYP2A6 substrate | 0.25 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.672 | CYP2C19 substrate | 0.674 |
| CYP2C8 substrate | 0.756 | CYP2C9 inhibitor | 0.951 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.969 | CYP2E1 substrate | 0.312 |
| CYP3A4 inhibitor | 0.277 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.16 | CL | 1.527 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.441 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.432 | Rat Oral Acute Toxicity | 0.15 |
| FDAMDD | 0.411 | Skin Sensitization | 0.567 |
| Carcinogenicity | 0.952 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.751 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.522 | IGC50 | 2.83 |
| LC50FM | -11.313 | LC50DM | -5.364 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.686 | NR-AR-LBD | 0.309 |
| NR-AhR | 0.953 | NR-Aromatase | 0.028 |
| NR-ER | 0.734 | NR-ER-LBD | 0.425 |
| NR-PPAR-gamma | 0.62 | SR-ARE | 0.854 |
| SR-ATAD5 | 0.834 | SR-HSE | 0.119 |
| SR-MMP | 0.678 | SR-p53 | 0.364 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.