Compound information
- Natural Products
- ZC489570
- Molecular Formula
- C14H18N6O2S
- Molecular Weight
- 334.121194816 g/mol
- Structure
-
- IUPAC Name
- N-(2-methoxy-3-pyridyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C14H18N6O2S/c1-10-16-14(23-18-10)20-8-6-19(7-9-20)13(21)17-11-4-3-5-15-12(11)22-2/h3-5H,6-9H2,1-2H3,(H,17,21)
- InChI Key
- YZNODISZHCIWCX-UHFFFAOYSA-N
- SMILES
- COc1ncccc1NC(=O)N1CCN(c2nc(C)ns2)CC1
- Source
- ZINC000072311226
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 | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 83.48 Å2 | LogP | 2.0 |
| LogS | -3.225 | LogD | 1.935 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.943 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.968 | Caco-2 | -4.544 |
| MDCK | -5.12 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.45 | PPB | 95.561 |
| VD | 0.852 | Fu | 1.251 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.403 | CYP1A2 substrate | 0.618 |
| CYP2A6 substrate | 0.425 | CYP2B6 substrate | 0.569 |
| CYP2C19 inhibitor | 0.258 | CYP2C19 substrate | 0.699 |
| CYP2C8 substrate | 0.567 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.97 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.359 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.731 | CL | 4.615 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.237 | Hepatotoxicity | 0.36 |
| Mutagenicity | 0.024 | Rat Oral Acute Toxicity | 0.536 |
| FDAMDD | 0.693 | Skin Sensitization | 0.029 |
| Carcinogenicity | 0.824 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.859 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.679 | IGC50 | 1.946 |
| LC50FM | -2.465 | LC50DM | -5.055 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.217 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.692 | NR-Aromatase | 0.023 |
| NR-ER | 0.445 | NR-ER-LBD | 0.266 |
| NR-PPAR-gamma | 0.292 | SR-ARE | 0.728 |
| SR-ATAD5 | 0.71 | SR-HSE | 0.065 |
| SR-MMP | 0.009 | SR-p53 | 0.048 |
Similar covalent drugs
No similar covalent drugs found for this compound.