Compound information
- Natural Products
- ZC2497777
- Molecular Formula
- C23H21FN6O2S
- Molecular Weight
- 464.143073132 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-[2-(m-tolyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C23H21FN6O2S/c1-15-4-2-5-16(12-15)21-27-30-20(31)14-19(26-23(30)33-21)28-8-10-29(11-9-28)22(32)25-18-7-3-6-17(24)13-18/h2-7,12-14H,8-11H2,1H3,(H,25,32)
- InChI Key
- BVJZNTWEGFIBEB-UHFFFAOYSA-N
- SMILES
- Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)Nc5cccc(F)c5)CC4)nc3s2)c1
- Source
- ZINC000041078142
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 5 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 82.84 Å2 | LogP | 4.411 |
| LogS | -5.497 | LogD | 4.314 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.581 |
| HIA | 0.973 | F20 % | 0.993 |
| F30 % | 0.986 | Caco-2 | -5.265 |
| MDCK | -5.418 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.175 | PPB | 98.562 |
| VD | 1.132 | Fu | 1.925 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.331 | CYP1A2 substrate | 0.855 |
| CYP2A6 substrate | 0.205 | CYP2B6 substrate | 0.446 |
| CYP2C19 inhibitor | 0.964 | CYP2C19 substrate | 0.696 |
| CYP2C8 substrate | 0.792 | CYP2C9 inhibitor | 0.789 |
| CYP2C9 substrate | 0.133 | CYP2D6 inhibitor | 0.156 |
| CYP2D6 substrate | 0.47 | CYP2E1 substrate | 0.307 |
| CYP3A4 inhibitor | 0.897 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.553 | CL | 4.438 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.46 | Hepatotoxicity | 0.9 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.057 |
| FDAMDD | 0.798 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.993 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.407 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.239 | IGC50 | 4.217 |
| LC50FM | -8.611 | LC50DM | -5.289 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.675 | NR-AR-LBD | 0.334 |
| NR-AhR | 0.848 | NR-Aromatase | 0.025 |
| NR-ER | 0.738 | NR-ER-LBD | 0.263 |
| NR-PPAR-gamma | 0.812 | SR-ARE | 0.875 |
| SR-ATAD5 | 0.834 | SR-HSE | 0.045 |
| SR-MMP | 0.265 | SR-p53 | 0.59 |
Similar covalent drugs
No similar covalent drugs found for this compound.