Compound information
- Natural Products
- ZC664127
- Molecular Formula
- C19H26N6OS
- Molecular Weight
- 386.188880452 g/mol
- Structure
-
- IUPAC Name
- (4-benzylpiperazin-1-yl)-[4-(thiadiazol-4-ylmethyl)piperazin-1-yl]methanone
- InChI
- InChI=1S/C19H26N6OS/c26-19(25-12-8-23(9-13-25)15-18-16-27-21-20-18)24-10-6-22(7-11-24)14-17-4-2-1-3-5-17/h1-5,16H,6-15H2
- InChI Key
- AJNFHWTXQNPSNW-UHFFFAOYSA-N
- SMILES
- O=C(N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2csnn2)CC1
- Source
- ZINC000639838220
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 55.81 Å2 | LogP | 1.119 |
| LogS | -1.645 | LogD | 1.8 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.801 |
| HIA | 0.531 | F20 % | 0.012 |
| F30 % | 0.005 | Caco-2 | -4.939 |
| MDCK | -4.692 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 61.108 |
| VD | 0.563 | Fu | 0.467 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.63 |
| CYP2A6 substrate | 0.759 | CYP2B6 substrate | 0.762 |
| CYP2C19 inhibitor | 0.843 | CYP2C19 substrate | 0.551 |
| CYP2C8 substrate | 0.619 | CYP2C9 inhibitor | 0.267 |
| CYP2C9 substrate | 0.064 | CYP2D6 inhibitor | 0.543 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.255 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.584 | CL | 5.339 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.042 | Hepatotoxicity | 0.567 |
| Mutagenicity | 0.397 | Rat Oral Acute Toxicity | 0.961 |
| FDAMDD | 0.679 | Skin Sensitization | 0.496 |
| Carcinogenicity | 0.244 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.04 | Respiratory Toxicity | 0.582 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.241 | IGC50 | 2.1 |
| LC50FM | -7.199 | LC50DM | -10.585 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.454 | NR-AR-LBD | 0.337 |
| NR-AhR | 0.152 | NR-Aromatase | 0.009 |
| NR-ER | 0.226 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.108 | SR-ARE | 0.672 |
| SR-ATAD5 | 0.296 | SR-HSE | 0.14 |
| SR-MMP | 0.009 | SR-p53 | 0.072 |
Similar covalent drugs
No similar covalent drugs found for this compound.