Compound information
- Natural Products
- ZC664951
- Molecular Formula
- C18H19N7O2S
- Molecular Weight
- 397.132093848 g/mol
- Structure
-
- IUPAC Name
- N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxo-ethyl]-4-(2-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19N7O2S/c26-16(21-13-4-3-5-14-17(13)23-28-22-14)12-20-18(27)25-10-8-24(9-11-25)15-6-1-2-7-19-15/h1-7H,8-12H2,(H,20,27)(H,21,26)
- InChI Key
- NSJAEWGLOHIUMT-UHFFFAOYSA-N
- SMILES
- O=C(CNC(=O)N1CCN(c2ccccn2)CC1)Nc1cccc2nsnc12
- Source
- ZINC000072405900
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 103.35 Å2 | LogP | 1.619 |
| LogS | -3.147 | LogD | 2.275 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.994 |
| HIA | 0.961 | F20 % | 0.946 |
| F30 % | 0.211 | Caco-2 | -5.573 |
| MDCK | -5.396 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.038 | PPB | 86.27 |
| VD | 0.672 | Fu | 0.743 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.325 | CYP1A2 substrate | 0.66 |
| CYP2A6 substrate | 0.42 | CYP2B6 substrate | 0.557 |
| CYP2C19 inhibitor | 0.662 | CYP2C19 substrate | 0.572 |
| CYP2C8 substrate | 0.616 | CYP2C9 inhibitor | 0.924 |
| CYP2C9 substrate | 0.959 | CYP2D6 inhibitor | 0.056 |
| CYP2D6 substrate | 0.93 | CYP2E1 substrate | 0.211 |
| CYP3A4 inhibitor | 0.127 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.959 | CL | 3.745 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.393 | Hepatotoxicity | 0.916 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.372 |
| FDAMDD | 0.78 | Skin Sensitization | 0.037 |
| Carcinogenicity | 0.755 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.699 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.58 | IGC50 | 2.454 |
| LC50FM | -11.581 | LC50DM | -12.164 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.452 | NR-AR-LBD | 0.373 |
| NR-AhR | 0.762 | NR-Aromatase | 0.024 |
| NR-ER | 0.608 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.7 | SR-ARE | 0.867 |
| SR-ATAD5 | 0.775 | SR-HSE | 0.114 |
| SR-MMP | 0.032 | SR-p53 | 0.554 |
Similar covalent drugs
No similar covalent drugs found for this compound.