Compound information
- Natural Products
- ZC2295792
- Molecular Formula
- C20H21N5OS
- Molecular Weight
- 379.146681292 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H21N5OS/c26-20(22-19-21-18(23-27-19)17-9-5-2-6-10-17)25-13-11-24(12-14-25)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,21,22,23,26)
- InChI Key
- VLXXBTRNMSGOJB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nc(-c2ccccc2)ns1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000065751598
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 3.726 |
| LogS | -4.437 | LogD | 4.921 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.24 | Pgp substrate | 0.708 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.908 | Caco-2 | -4.532 |
| MDCK | -4.934 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.689 | PPB | 95.093 |
| VD | 1.31 | Fu | 1.693 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.947 | CYP1A2 substrate | 0.733 |
| CYP2A6 substrate | 0.476 | CYP2B6 substrate | 0.75 |
| CYP2C19 inhibitor | 0.921 | CYP2C19 substrate | 0.614 |
| CYP2C8 substrate | 0.683 | CYP2C9 inhibitor | 0.966 |
| CYP2C9 substrate | 0.346 | CYP2D6 inhibitor | 0.584 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.33 |
| CYP3A4 inhibitor | 0.079 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.231 | CL | 9.695 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.12 | Hepatotoxicity | 0.577 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.417 |
| FDAMDD | 0.107 | Skin Sensitization | 0.887 |
| Carcinogenicity | 0.207 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.553 | IGC50 | 3.406 |
| LC50FM | 4.033 | LC50DM | -4.345 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.455 | NR-AR-LBD | 0.234 |
| NR-AhR | 0.963 | NR-Aromatase | 0.024 |
| NR-ER | 0.475 | NR-ER-LBD | 0.323 |
| NR-PPAR-gamma | 0.389 | SR-ARE | 0.901 |
| SR-ATAD5 | 0.785 | SR-HSE | 0.138 |
| SR-MMP | 0.381 | SR-p53 | 0.083 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.