Compound information
- Natural Products
- ZC437664
- Molecular Formula
- C14H17N5OS
- Molecular Weight
- 303.115381164 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)-4-(thiazol-4-ylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C14H17N5OS/c20-14(17-12-2-1-3-15-8-12)19-6-4-18(5-7-19)9-13-10-21-11-16-13/h1-3,8,10-11H,4-7,9H2,(H,17,20)
- InChI Key
- VYKYJWRYICVBEY-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(Cc2cscn2)CC1
- Source
- ZINC000056503063
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 0.86 |
| LogS | -0.65 | LogD | 1.07 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.806 | Pgp substrate | 0.977 |
| HIA | 0.049 | F20 % | 0.948 |
| F30 % | 0.757 | Caco-2 | -5.217 |
| MDCK | -5.154 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.907 | PPB | 44.458 |
| VD | 0.95 | Fu | 0.161 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.144 | CYP1A2 substrate | 0.685 |
| CYP2A6 substrate | 0.791 | CYP2B6 substrate | 0.758 |
| CYP2C19 inhibitor | 0.269 | CYP2C19 substrate | 0.753 |
| CYP2C8 substrate | 0.732 | CYP2C9 inhibitor | 0.32 |
| CYP2C9 substrate | 0.183 | CYP2D6 inhibitor | 0.374 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.76 |
| CYP3A4 inhibitor | 0.668 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.87 | CL | 9.243 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.328 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.72 |
| FDAMDD | 0.391 | Skin Sensitization | 0.925 |
| Carcinogenicity | 0.368 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.711 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.536 | IGC50 | 1.848 |
| LC50FM | -3.324 | LC50DM | -5.013 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.276 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.342 | NR-Aromatase | 0.018 |
| NR-ER | 0.344 | NR-ER-LBD | 0.306 |
| NR-PPAR-gamma | 0.174 | SR-ARE | 0.694 |
| SR-ATAD5 | 0.419 | SR-HSE | 0.18 |
| SR-MMP | 0.009 | SR-p53 | 0.039 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.