Compound information
- Natural Products
- ZC2289949
- Molecular Formula
- C18H19N5OS2
- Molecular Weight
- 385.103102228 g/mol
- Structure
-
- IUPAC Name
- 4-(m-tolyl)-N-[3-(3-thienyl)-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19N5OS2/c1-13-3-2-4-15(11-13)22-6-8-23(9-7-22)18(24)20-17-19-16(21-26-17)14-5-10-25-12-14/h2-5,10-12H,6-9H2,1H3,(H,19,20,21,24)
- InChI Key
- QOYKQRXWNCZMAA-UHFFFAOYSA-N
- SMILES
- Cc1cccc(N2CCN(C(=O)Nc3nc(-c4ccsc4)ns3)CC2)c1
- Source
- ZINC000095942272
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 4.022 |
| LogS | -5.488 | LogD | 5.078 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.97 | Pgp substrate | 0.281 |
| HIA | 0.969 | F20 % | 0.991 |
| F30 % | 0.979 | Caco-2 | -4.557 |
| MDCK | -5.173 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.685 | PPB | 98.167 |
| VD | 0.936 | Fu | 1.772 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.825 |
| CYP2A6 substrate | 0.334 | CYP2B6 substrate | 0.718 |
| CYP2C19 inhibitor | 0.916 | CYP2C19 substrate | 0.813 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.903 |
| CYP2C9 substrate | 0.223 | CYP2D6 inhibitor | 0.168 |
| CYP2D6 substrate | 0.918 | CYP2E1 substrate | 0.368 |
| CYP3A4 inhibitor | 0.959 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.578 | CL | 4.506 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.83 | Hepatotoxicity | 0.677 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.04 |
| FDAMDD | 0.474 | Skin Sensitization | 0.891 |
| Carcinogenicity | 0.393 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.982 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.355 | IGC50 | 3.229 |
| LC50FM | 1.583 | LC50DM | -5.55 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.775 | NR-AR-LBD | 0.344 |
| NR-AhR | 0.975 | NR-Aromatase | 0.029 |
| NR-ER | 0.788 | NR-ER-LBD | 0.401 |
| NR-PPAR-gamma | 0.754 | SR-ARE | 0.89 |
| SR-ATAD5 | 0.877 | SR-HSE | 0.164 |
| SR-MMP | 0.828 | SR-p53 | 0.562 |
Similar covalent drugs
No similar covalent drugs found for this compound.