Compound information
- Natural Products
- ZC376475
- Molecular Formula
- C13H15FN6OS
- Molecular Weight
- 322.10120832 g/mol
- Structure
-
- IUPAC Name
- N-(5-fluoro-2-pyridyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C13H15FN6OS/c1-9-16-13(22-18-9)20-6-4-19(5-7-20)12(21)17-11-3-2-10(14)8-15-11/h2-3,8H,4-7H2,1H3,(H,15,17,21)
- InChI Key
- VGIPCCRYJGRBAE-UHFFFAOYSA-N
- SMILES
- Cc1nsc(N2CCN(C(=O)Nc3ccc(F)cn3)CC2)n1
- Source
- ZINC000181859922
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 1.861 |
| LogS | -2.951 | LogD | 2.181 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.53 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.983 | Caco-2 | -4.648 |
| MDCK | -4.831 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.195 | PPB | 95.091 |
| VD | 0.887 | Fu | 1.327 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.809 | CYP1A2 substrate | 0.69 |
| CYP2A6 substrate | 0.479 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.304 | CYP2C19 substrate | 0.769 |
| CYP2C8 substrate | 0.728 | CYP2C9 inhibitor | 0.09 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.472 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.395 | CL | 3.065 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.372 | Hepatotoxicity | 0.585 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.331 |
| FDAMDD | 0.69 | Skin Sensitization | 0.12 |
| Carcinogenicity | 0.988 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.924 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.639 | IGC50 | 2.077 |
| LC50FM | -8.982 | LC50DM | -6.777 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.23 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.748 | NR-Aromatase | 0.026 |
| NR-ER | 0.496 | NR-ER-LBD | 0.273 |
| NR-PPAR-gamma | 0.447 | SR-ARE | 0.826 |
| SR-ATAD5 | 0.718 | SR-HSE | 0.063 |
| SR-MMP | 0.013 | SR-p53 | 0.075 |
Similar covalent drugs
No similar covalent drugs found for this compound.