Compound information
- Natural Products
- ZC506845
- Molecular Formula
- C14H17FN6OS
- Molecular Weight
- 336.116858384 g/mol
- Structure
-
- IUPAC Name
- 4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-(3-fluoro-4-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C14H17FN6OS/c1-2-12-18-14(23-19-12)21-7-5-20(6-8-21)13(22)17-11-3-4-16-9-10(11)15/h3-4,9H,2,5-8H2,1H3,(H,16,17,22)
- InChI Key
- DPNRKJNPCFURLF-UHFFFAOYSA-N
- SMILES
- CCc1nsc(N2CCN(C(=O)Nc3ccncc3F)CC2)n1
- Source
- ZINC000097135504
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 2.041 |
| LogS | -3.176 | LogD | 1.96 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.096 | Pgp substrate | 0.381 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.976 | Caco-2 | -4.677 |
| MDCK | -5.032 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.12 | PPB | 92.506 |
| VD | 0.659 | Fu | 1.15 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.37 | CYP1A2 substrate | 0.633 |
| CYP2A6 substrate | 0.394 | CYP2B6 substrate | 0.615 |
| CYP2C19 inhibitor | 0.279 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.643 | CYP2C9 inhibitor | 0.474 |
| CYP2C9 substrate | 0.899 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.943 | CYP2E1 substrate | 0.305 |
| CYP3A4 inhibitor | 0.053 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.713 | CL | 4.776 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.677 | Hepatotoxicity | 0.641 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.522 |
| FDAMDD | 0.829 | Skin Sensitization | 0.136 |
| Carcinogenicity | 0.981 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.923 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.865 | IGC50 | 2.49 |
| LC50FM | -8.252 | LC50DM | -6.946 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.262 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.655 | NR-Aromatase | 0.027 |
| NR-ER | 0.479 | NR-ER-LBD | 0.265 |
| NR-PPAR-gamma | 0.375 | SR-ARE | 0.826 |
| SR-ATAD5 | 0.69 | SR-HSE | 0.076 |
| SR-MMP | 0.011 | SR-p53 | 0.084 |
Similar covalent drugs
No similar covalent drugs found for this compound.