Compound information
- Natural Products
- ZC690966
- Molecular Formula
- C17H21N5O2S
- Molecular Weight
- 359.141595912 g/mol
- Structure
-
- IUPAC Name
- N-[2-[(5-methylthiazol-2-yl)amino]-2-oxo-ethyl]-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H21N5O2S/c1-13-11-18-16(25-13)20-15(23)12-19-17(24)22-9-7-21(8-10-22)14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H,19,24)(H,18,20,23)
- InChI Key
- BEWYDQPYGSCOMW-UHFFFAOYSA-N
- SMILES
- Cc1cnc(NC(=O)CNC(=O)N2CCN(c3ccccc3)CC2)s1
- Source
- ZINC000886025155
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 77.57 Å2 | LogP | 1.728 |
| LogS | -2.714 | LogD | 2.459 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.96 |
| HIA | 0.962 | F20 % | 0.976 |
| F30 % | 0.095 | Caco-2 | -4.89 |
| MDCK | -5.024 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.271 | PPB | 96.655 |
| VD | 0.55 | Fu | 1.37 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.027 | CYP1A2 substrate | 0.689 |
| CYP2A6 substrate | 0.631 | CYP2B6 substrate | 0.718 |
| CYP2C19 inhibitor | 0.774 | CYP2C19 substrate | 0.84 |
| CYP2C8 substrate | 0.826 | CYP2C9 inhibitor | 0.435 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.045 |
| CYP2D6 substrate | 0.906 | CYP2E1 substrate | 0.713 |
| CYP3A4 inhibitor | 0.262 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.883 | CL | 4.879 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.095 | Hepatotoxicity | 0.626 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.266 |
| FDAMDD | 0.261 | Skin Sensitization | 0.76 |
| Carcinogenicity | 0.937 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.243 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.308 | IGC50 | 2.211 |
| LC50FM | -2.242 | LC50DM | -7.169 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.557 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.92 | NR-Aromatase | 0.023 |
| NR-ER | 0.59 | NR-ER-LBD | 0.286 |
| NR-PPAR-gamma | 0.383 | SR-ARE | 0.822 |
| SR-ATAD5 | 0.77 | SR-HSE | 0.134 |
| SR-MMP | 0.047 | SR-p53 | 0.287 |
Similar covalent drugs
No similar covalent drugs found for this compound.