Compound information
- Natural Products
- ZC898824
- Molecular Formula
- C14H17N5OS
- Molecular Weight
- 303.115381164 g/mol
- Structure
-
- IUPAC Name
- 4-(4-methylthiazol-2-yl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C14H17N5OS/c1-11-10-21-14(16-11)19-7-5-18(6-8-19)13(20)17-12-3-2-4-15-9-12/h2-4,9-10H,5-8H2,1H3,(H,17,20)
- InChI Key
- GWBGSCPMWFJJNC-UHFFFAOYSA-N
- SMILES
- Cc1csc(N2CCN(C(=O)Nc3cccnc3)CC2)n1
- Source
- ZINC000047970726
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 2.002 |
| LogS | -2.815 | LogD | 2.164 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.058 | Pgp substrate | 0.739 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.972 | Caco-2 | -4.69 |
| MDCK | -5.084 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.207 | PPB | 96.162 |
| VD | 0.723 | Fu | 1.155 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.721 |
| CYP2A6 substrate | 0.629 | CYP2B6 substrate | 0.716 |
| CYP2C19 inhibitor | 0.676 | CYP2C19 substrate | 0.828 |
| CYP2C8 substrate | 0.731 | CYP2C9 inhibitor | 0.691 |
| CYP2C9 substrate | 0.87 | CYP2D6 inhibitor | 0.078 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.886 |
| CYP3A4 inhibitor | 0.374 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.766 | CL | 4.062 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.369 | Hepatotoxicity | 0.217 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.676 |
| FDAMDD | 0.579 | Skin Sensitization | 0.951 |
| Carcinogenicity | 0.938 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.966 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.703 | IGC50 | 2.058 |
| LC50FM | -2.542 | LC50DM | -6.903 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.233 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.805 | NR-Aromatase | 0.028 |
| NR-ER | 0.552 | NR-ER-LBD | 0.282 |
| NR-PPAR-gamma | 0.312 | SR-ARE | 0.825 |
| SR-ATAD5 | 0.721 | SR-HSE | 0.098 |
| SR-MMP | 0.021 | SR-p53 | 0.099 |
Similar covalent drugs
No similar covalent drugs found for this compound.