Compound information
- Natural Products
- ZC890723
- Molecular Formula
- C15H18N4O2S
- Molecular Weight
- 318.115046816 g/mol
- Structure
-
- IUPAC Name
- N1-(1,3-benzothiazol-2-yl)-N4-methyl-piperidine-1,4-dicarboxamide
- InChI
- InChI=1S/C15H18N4O2S/c1-16-13(20)10-6-8-19(9-7-10)15(21)18-14-17-11-4-2-3-5-12(11)22-14/h2-5,10H,6-9H2,1H3,(H,16,20)(H,17,18,21)
- InChI Key
- TVSMQBGOZSKEKQ-UHFFFAOYSA-N
- SMILES
- CNC(=O)C1CCN(C(=O)Nc2nc3ccccc3s2)CC1
- Source
- ZINC000010257975
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 74.33 Å2 | LogP | 1.658 |
| LogS | -3.675 | LogD | 2.48 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.949 |
| HIA | 0.859 | F20 % | 0.985 |
| F30 % | 0.108 | Caco-2 | -4.794 |
| MDCK | -5.652 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.455 | PPB | 80.372 |
| VD | 0.727 | Fu | 0.919 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.436 | CYP1A2 substrate | 0.652 |
| CYP2A6 substrate | 0.583 | CYP2B6 substrate | 0.67 |
| CYP2C19 inhibitor | 0.729 | CYP2C19 substrate | 0.745 |
| CYP2C8 substrate | 0.6 | CYP2C9 inhibitor | 0.18 |
| CYP2C9 substrate | 0.977 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.967 | CYP2E1 substrate | 0.58 |
| CYP3A4 inhibitor | 0.197 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.408 | CL | 5.2 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.109 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.209 | Skin Sensitization | 0.389 |
| Carcinogenicity | 0.505 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.11 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.491 | IGC50 | 2.09 |
| LC50FM | -1.637 | LC50DM | -1.808 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.489 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.985 | NR-Aromatase | 0.034 |
| NR-ER | 0.608 | NR-ER-LBD | 0.321 |
| NR-PPAR-gamma | 0.472 | SR-ARE | 0.79 |
| SR-ATAD5 | 0.806 | SR-HSE | 0.161 |
| SR-MMP | 0.672 | SR-p53 | 0.609 |
Similar covalent drugs
No similar covalent drugs found for this compound.