Compound information
- Natural Products
- ZC1922292
- Molecular Formula
- C15H13N3O3S2
- Molecular Weight
- 347.039833276 g/mol
- Structure
-
- IUPAC Name
- methyl 2-(2-thienylmethylcarbamoylamino)-1,3-benzothiazole-6-carboxylate
- InChI
- InChI=1S/C15H13N3O3S2/c1-21-13(19)9-4-5-11-12(7-9)23-15(17-11)18-14(20)16-8-10-3-2-6-22-10/h2-7H,8H2,1H3,(H2,16,17,18,20)
- InChI Key
- SHCBXGFQFACRHI-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc2nc(NC(=O)NCc3cccs3)sc2c1
- Source
- ZINC000038671423
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 80.32 Å2 | LogP | 3.429 |
| LogS | -4.61 | LogD | 3.875 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.876 | Pgp substrate | 0.016 |
| HIA | 0.899 | F20 % | 0.985 |
| F30 % | 0.053 | Caco-2 | -4.785 |
| MDCK | -4.855 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.106 | PPB | 99.299 |
| VD | 0.658 | Fu | 1.556 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.801 |
| CYP2A6 substrate | 0.574 | CYP2B6 substrate | 0.718 |
| CYP2C19 inhibitor | 0.839 | CYP2C19 substrate | 0.913 |
| CYP2C8 substrate | 0.638 | CYP2C9 inhibitor | 0.887 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.403 |
| CYP2D6 substrate | 0.778 | CYP2E1 substrate | 0.618 |
| CYP3A4 inhibitor | 0.329 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.629 | CL | 6.71 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.136 | Hepatotoxicity | 0.616 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.214 | Skin Sensitization | 0.669 |
| Carcinogenicity | 0.272 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.115 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.689 | IGC50 | 3.303 |
| LC50FM | 4.617 | LC50DM | 3.084 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.719 | NR-AR-LBD | 0.406 |
| NR-AhR | 0.992 | NR-Aromatase | 0.034 |
| NR-ER | 0.782 | NR-ER-LBD | 0.534 |
| NR-PPAR-gamma | 0.62 | SR-ARE | 0.612 |
| SR-ATAD5 | 0.837 | SR-HSE | 0.117 |
| SR-MMP | 0.952 | SR-p53 | 0.782 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.