Compound information
- Natural Products
- ZC1121325
- Molecular Formula
- C17H21N5O3S
- Molecular Weight
- 375.136510532 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoate
- InChI
- InChI=1S/C17H21N5O3S/c1-3-25-15(23)13-4-6-14(7-5-13)19-16(24)21-8-10-22(11-9-21)17-18-12(2)20-26-17/h4-7H,3,8-11H2,1-2H3,(H,19,24)
- InChI Key
- QPGBFCKLDMLKCG-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1ccc(NC(=O)N2CCN(c3nc(C)ns3)CC2)cc1
- Source
- ZINC000079017631
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 87.66 Å2 | LogP | 3.096 |
| LogS | -4.089 | LogD | 2.871 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.613 | Pgp substrate | 0.943 |
| HIA | 0.965 | F20 % | 0.938 |
| F30 % | 0.692 | Caco-2 | -4.755 |
| MDCK | -4.614 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.008 | PPB | 94.462 |
| VD | 0.784 | Fu | 1.442 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.665 | CYP1A2 substrate | 0.706 |
| CYP2A6 substrate | 0.478 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.557 | CYP2C19 substrate | 0.753 |
| CYP2C8 substrate | 0.657 | CYP2C9 inhibitor | 0.566 |
| CYP2C9 substrate | 0.985 | CYP2D6 inhibitor | 0.061 |
| CYP2D6 substrate | 0.907 | CYP2E1 substrate | 0.308 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.602 | CL | 3.603 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.825 | Hepatotoxicity | 0.187 |
| Mutagenicity | 0.095 | Rat Oral Acute Toxicity | 0.184 |
| FDAMDD | 0.603 | Skin Sensitization | 0.007 |
| Carcinogenicity | 0.896 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.507 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.503 | IGC50 | 2.855 |
| LC50FM | -4.876 | LC50DM | -7.446 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.289 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.608 | NR-Aromatase | 0.022 |
| NR-ER | 0.675 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.46 | SR-ARE | 0.69 |
| SR-ATAD5 | 0.785 | SR-HSE | 0.065 |
| SR-MMP | 0.015 | SR-p53 | 0.119 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.