Compound information
- Natural Products
- ZC2852193
- Molecular Formula
- C18H12N2O2S2
- Molecular Weight
- 352.034019624 g/mol
- Structure
-
- IUPAC Name
- 2-(1,3-benzothiazol-2-ylsulfanyl)-6-methoxy-quinoline-3-carbaldehyde
- InChI
- InChI=1S/C18H12N2O2S2/c1-22-13-6-7-14-11(9-13)8-12(10-21)17(19-14)24-18-20-15-4-2-3-5-16(15)23-18/h2-10H,1H3
- InChI Key
- WWRCNQUXTMSVJA-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(Sc3nc4ccccc4s3)c(C=O)cc2c1
- Source
- ZINC000001156295
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.08 Å2 | LogP | 4.456 |
| LogS | -5.412 | LogD | 3.685 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.128 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.792 |
| F30 % | 0.777 | Caco-2 | -4.84 |
| MDCK | -4.677 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.061 | PPB | 96.71 |
| VD | 1.119 | Fu | 2.01 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.852 |
| CYP2A6 substrate | 0.766 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.766 | CYP2C19 substrate | 0.918 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.866 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.778 | CYP2E1 substrate | 0.764 |
| CYP3A4 inhibitor | 0.843 | CYP3A4 substrate | 0.948 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.287 | CL | 5.732 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.805 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.667 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.756 | Skin Sensitization | 0.708 |
| Carcinogenicity | 0.602 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.016 | Respiratory Toxicity | 0.771 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.148 | IGC50 | 4.847 |
| LC50FM | 3.842 | LC50DM | 4.558 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.435 | NR-AR-LBD | 0.974 |
| NR-AhR | 0.974 | NR-Aromatase | 0.796 |
| NR-ER | 0.827 | NR-ER-LBD | 0.719 |
| NR-PPAR-gamma | 0.979 | SR-ARE | 0.928 |
| SR-ATAD5 | 0.93 | SR-HSE | 0.9 |
| SR-MMP | 0.939 | SR-p53 | 0.964 |
Similar covalent drugs
No similar covalent drugs found for this compound.