Compound information
- Natural Products
- ZC919282
- Molecular Formula
- C15H16N6OS
- Molecular Weight
- 328.110630132 g/mol
- Structure
-
- IUPAC Name
- N-(3-cyanophenyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C15H16N6OS/c1-11-17-15(23-19-11)21-7-5-20(6-8-21)14(22)18-13-4-2-3-12(9-13)10-16/h2-4,9H,5-8H2,1H3,(H,18,22)
- InChI Key
- FUDPFTXMOGOYPU-UHFFFAOYSA-N
- SMILES
- Cc1nsc(N2CCN(C(=O)Nc3cccc(C#N)c3)CC2)n1
- Source
- ZINC000072311228
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 85.15 Å2 | LogP | 2.083 |
| LogS | -3.981 | LogD | 2.378 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.099 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.969 | Caco-2 | -4.682 |
| MDCK | -4.968 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.445 | PPB | 94.017 |
| VD | 0.711 | Fu | 1.342 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.362 | CYP1A2 substrate | 0.73 |
| CYP2A6 substrate | 0.494 | CYP2B6 substrate | 0.676 |
| CYP2C19 inhibitor | 0.725 | CYP2C19 substrate | 0.815 |
| CYP2C8 substrate | 0.7 | CYP2C9 inhibitor | 0.163 |
| CYP2C9 substrate | 0.16 | CYP2D6 inhibitor | 0.091 |
| CYP2D6 substrate | 0.913 | CYP2E1 substrate | 0.434 |
| CYP3A4 inhibitor | 0.153 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.722 | CL | 6.266 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.825 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.085 | Rat Oral Acute Toxicity | 0.514 |
| FDAMDD | 0.795 | Skin Sensitization | 0.249 |
| Carcinogenicity | 0.813 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.808 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.349 | IGC50 | 2.586 |
| LC50FM | -1.27 | LC50DM | -6.106 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.438 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.607 | NR-Aromatase | 0.026 |
| NR-ER | 0.458 | NR-ER-LBD | 0.274 |
| NR-PPAR-gamma | 0.453 | SR-ARE | 0.411 |
| SR-ATAD5 | 0.729 | SR-HSE | 0.066 |
| SR-MMP | 0.012 | SR-p53 | 0.096 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.