Compound information
- Natural Products
- ZC1376835
- Molecular Formula
- C16H20N4O2S
- Molecular Weight
- 332.13069688 g/mol
- Structure
-
- IUPAC Name
- N4-(1,3-benzothiazol-2-yl)-N1,N1-dimethyl-piperidine-1,4-dicarboxamide
- InChI
- InChI=1S/C16H20N4O2S/c1-19(2)16(22)20-9-7-11(8-10-20)14(21)18-15-17-12-5-3-4-6-13(12)23-15/h3-6,11H,7-10H2,1-2H3,(H,17,18,21)
- InChI Key
- JEPZCZOFYWMEIE-UHFFFAOYSA-N
- SMILES
- CN(C)C(=O)N1CCC(C(=O)Nc2nc3ccccc3s2)CC1
- Source
- ZINC000047977456
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.54 Å2 | LogP | 1.944 |
| LogS | -3.348 | LogD | 2.416 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.877 |
| HIA | 0.055 | F20 % | 0.187 |
| F30 % | 0.016 | Caco-2 | -4.553 |
| MDCK | -5.116 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.575 | PPB | 82.007 |
| VD | 0.768 | Fu | 0.992 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.428 | CYP1A2 substrate | 0.655 |
| CYP2A6 substrate | 0.56 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.571 | CYP2C19 substrate | 0.746 |
| CYP2C8 substrate | 0.616 | CYP2C9 inhibitor | 0.067 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.84 |
| CYP3A4 inhibitor | 0.115 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.213 | CL | 3.406 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.267 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.101 |
| FDAMDD | 0.203 | Skin Sensitization | 0.403 |
| Carcinogenicity | 0.168 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.054 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.493 | IGC50 | 1.687 |
| LC50FM | -2.794 | LC50DM | 0.673 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.676 | NR-AR-LBD | 0.406 |
| NR-AhR | 0.981 | NR-Aromatase | 0.062 |
| NR-ER | 0.714 | NR-ER-LBD | 0.377 |
| NR-PPAR-gamma | 0.562 | SR-ARE | 0.82 |
| SR-ATAD5 | 0.801 | SR-HSE | 0.346 |
| SR-MMP | 0.765 | SR-p53 | 0.681 |
Similar covalent drugs
No similar covalent drugs found for this compound.