Compound information
- Natural Products
- ZC1815419
- Molecular Formula
- C18H24N4O2S
- Molecular Weight
- 360.161997008 g/mol
- Structure
-
- IUPAC Name
- N4-(1,3-benzothiazol-2-yl)-N1,N1-diethyl-piperidine-1,4-dicarboxamide
- InChI
- InChI=1S/C18H24N4O2S/c1-3-21(4-2)18(24)22-11-9-13(10-12-22)16(23)20-17-19-14-7-5-6-8-15(14)25-17/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,20,23)
- InChI Key
- BNMQWEKVPAYFHK-UHFFFAOYSA-N
- SMILES
- CCN(CC)C(=O)N1CCC(C(=O)Nc2nc3ccccc3s2)CC1
- Source
- ZINC000059749383
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.54 Å2 | LogP | 2.942 |
| LogS | -4.0 | LogD | 3.146 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.546 |
| HIA | 0.966 | F20 % | 0.84 |
| F30 % | 0.078 | Caco-2 | -4.425 |
| MDCK | -4.848 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.138 | PPB | 89.012 |
| VD | 0.539 | Fu | 1.156 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.047 | CYP1A2 substrate | 0.663 |
| CYP2A6 substrate | 0.604 | CYP2B6 substrate | 0.731 |
| CYP2C19 inhibitor | 0.896 | CYP2C19 substrate | 0.807 |
| CYP2C8 substrate | 0.62 | CYP2C9 inhibitor | 0.068 |
| CYP2C9 substrate | 0.982 | CYP2D6 inhibitor | 0.083 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.805 |
| CYP3A4 inhibitor | 0.104 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.322 | CL | 3.275 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.842 | Hepatotoxicity | 0.363 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.131 |
| FDAMDD | 0.192 | Skin Sensitization | 0.481 |
| Carcinogenicity | 0.724 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.129 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.644 | IGC50 | 2.477 |
| LC50FM | -5.129 | LC50DM | -0.605 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.613 | NR-AR-LBD | 0.387 |
| NR-AhR | 0.974 | NR-Aromatase | 0.071 |
| NR-ER | 0.57 | NR-ER-LBD | 0.37 |
| NR-PPAR-gamma | 0.579 | SR-ARE | 0.771 |
| SR-ATAD5 | 0.783 | SR-HSE | 0.517 |
| SR-MMP | 0.786 | SR-p53 | 0.582 |
Similar covalent drugs
No similar covalent drugs found for this compound.