Compound information
- Natural Products
- ZC1492112
- Molecular Formula
- C15H19ClN4OS
- Molecular Weight
- 338.096809908 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-[(5R)-5-methyl-4,5-dihydrothiazol-2-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C15H19ClN4OS/c1-11-10-17-15(22-11)20-8-6-19(7-9-20)14(21)18-13-5-3-2-4-12(13)16/h2-5,11H,6-10H2,1H3,(H,18,21)/t11-/m1/s1
- InChI Key
- PUCGJGRYFQPFMI-LLVKDONJSA-N
- SMILES
- C[C@@H]1CN=C(N2CCN(C(=O)Nc3ccccc3Cl)CC2)S1
- Source
- ZINC000096448251
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.94 Å2 | LogP | 3.097 |
| LogS | -3.661 | LogD | 2.16 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.045 | Pgp substrate | 0.363 |
| HIA | 0.942 | F20 % | 0.982 |
| F30 % | 0.851 | Caco-2 | -4.687 |
| MDCK | -5.035 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.14 | PPB | 77.205 |
| VD | 0.831 | Fu | 0.833 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.74 | CYP1A2 substrate | 0.532 |
| CYP2A6 substrate | 0.56 | CYP2B6 substrate | 0.599 |
| CYP2C19 inhibitor | 0.565 | CYP2C19 substrate | 0.687 |
| CYP2C8 substrate | 0.711 | CYP2C9 inhibitor | 0.208 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.071 |
| CYP2D6 substrate | 0.84 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.8 | CL | 5.805 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.808 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.929 |
| FDAMDD | 0.405 | Skin Sensitization | 0.893 |
| Carcinogenicity | 0.786 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.926 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.003 | IGC50 | 2.816 |
| LC50FM | -1.504 | LC50DM | -3.459 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.432 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.404 | NR-Aromatase | 0.027 |
| NR-ER | 0.426 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.148 | SR-ARE | 0.564 |
| SR-ATAD5 | 0.466 | SR-HSE | 0.162 |
| SR-MMP | 0.014 | SR-p53 | 0.164 |
Similar covalent drugs
No similar covalent drugs found for this compound.