Compound information
- Natural Products
- ZC1163877
- Molecular Formula
- C13H14N4OS
- Molecular Weight
- 274.088832068 g/mol
- Structure
-
- IUPAC Name
- N-(2,1,3-benzothiadiazol-4-yl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
- InChI
- InChI=1S/C13H14N4OS/c1-9-5-7-17(8-6-9)13(18)14-10-3-2-4-11-12(10)16-19-15-11/h2-5H,6-8H2,1H3,(H,14,18)
- InChI Key
- WHTYJCYFQSSOML-UHFFFAOYSA-N
- SMILES
- CC1=CCN(C(=O)Nc2cccc3nsnc23)CC1
- Source
- ZINC000861599373
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.12 Å2 | LogP | 3.286 |
| LogS | -3.842 | LogD | 2.742 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.153 | Pgp substrate | 0.323 |
| HIA | 0.957 | F20 % | 0.986 |
| F30 % | 0.159 | Caco-2 | -4.619 |
| MDCK | -4.923 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.963 | PPB | 74.925 |
| VD | 1.077 | Fu | 0.43 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.646 |
| CYP2A6 substrate | 0.486 | CYP2B6 substrate | 0.581 |
| CYP2C19 inhibitor | 0.742 | CYP2C19 substrate | 0.65 |
| CYP2C8 substrate | 0.532 | CYP2C9 inhibitor | 0.419 |
| CYP2C9 substrate | 0.714 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.781 | CYP2E1 substrate | 0.194 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.841 | CL | 8.399 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.768 | Hepatotoxicity | 0.705 |
| Mutagenicity | 0.105 | Rat Oral Acute Toxicity | 0.163 |
| FDAMDD | 0.751 | Skin Sensitization | 0.425 |
| Carcinogenicity | 0.983 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.99 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.707 | IGC50 | 2.963 |
| LC50FM | 0.089 | LC50DM | -0.753 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.269 | NR-AR-LBD | 0.345 |
| NR-AhR | 0.939 | NR-Aromatase | 0.042 |
| NR-ER | 0.549 | NR-ER-LBD | 0.305 |
| NR-PPAR-gamma | 0.677 | SR-ARE | 0.862 |
| SR-ATAD5 | 0.663 | SR-HSE | 0.199 |
| SR-MMP | 0.172 | SR-p53 | 0.2 |
Similar covalent drugs
No similar covalent drugs found for this compound.