Compound information
- Natural Products
- ZC2279957
- Molecular Formula
- C20H22N4O3S
- Molecular Weight
- 398.141261564 g/mol
- Structure
-
- IUPAC Name
- 4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C20H22N4O3S/c1-26-15-8-9-16(27-2)18-17(15)22-20(28-18)24-12-10-23(11-13-24)19(25)21-14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3,(H,21,25)
- InChI Key
- PLXSQLTVNWIKCF-UHFFFAOYSA-N
- SMILES
- COc1ccc(OC)c2sc(N3CCN(C(=O)Nc4ccccc4)CC3)nc12
- Source
- ZINC000038550976
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.93 Å2 | LogP | 3.656 |
| LogS | -5.477 | LogD | 3.546 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.172 | Pgp substrate | 0.082 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.954 | Caco-2 | -4.629 |
| MDCK | -5.36 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.398 | PPB | 101.04 |
| VD | 0.865 | Fu | 1.583 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.923 | CYP1A2 substrate | 0.773 |
| CYP2A6 substrate | 0.38 | CYP2B6 substrate | 0.533 |
| CYP2C19 inhibitor | 0.884 | CYP2C19 substrate | 0.714 |
| CYP2C8 substrate | 0.688 | CYP2C9 inhibitor | 0.953 |
| CYP2C9 substrate | 0.974 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.319 |
| CYP3A4 inhibitor | 0.408 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.667 | CL | 6.592 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.901 | Hepatotoxicity | 0.911 |
| Mutagenicity | 0.184 | Rat Oral Acute Toxicity | 0.422 |
| FDAMDD | 0.629 | Skin Sensitization | 0.101 |
| Carcinogenicity | 0.999 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.402 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.975 | IGC50 | 3.703 |
| LC50FM | -2.097 | LC50DM | -5.606 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.721 | NR-AR-LBD | 0.527 |
| NR-AhR | 0.971 | NR-Aromatase | 0.056 |
| NR-ER | 0.634 | NR-ER-LBD | 0.411 |
| NR-PPAR-gamma | 0.76 | SR-ARE | 0.897 |
| SR-ATAD5 | 0.887 | SR-HSE | 0.153 |
| SR-MMP | 0.88 | SR-p53 | 0.893 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.