Compound information
- Natural Products
- ZC1646304
- Molecular Formula
- C20H22N6O2S
- Molecular Weight
- 410.152494944 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-2-(2,1,3-benzothiadiazol-4-ylamino)-1-methyl-2-oxo-ethyl]-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C20H22N6O2S/c1-14(19(27)22-16-8-5-9-17-18(16)24-29-23-17)21-20(28)26-12-10-25(11-13-26)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3,(H,21,28)(H,22,27)/t14-/m0/s1
- InChI Key
- WLSSZJBZXIHZPV-AWEZNQCLSA-N
- SMILES
- C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1cccc2nsnc12
- Source
- ZINC000072401526
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 90.46 Å2 | LogP | 2.544 |
| LogS | -3.769 | LogD | 2.939 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.837 |
| HIA | 0.947 | F20 % | 0.98 |
| F30 % | 0.656 | Caco-2 | -6.261 |
| MDCK | -5.346 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.07 | PPB | 95.534 |
| VD | 0.72 | Fu | 1.195 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.119 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.745 | CYP2B6 substrate | 0.72 |
| CYP2C19 inhibitor | 0.825 | CYP2C19 substrate | 0.828 |
| CYP2C8 substrate | 0.744 | CYP2C9 inhibitor | 0.515 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.14 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.237 |
| CYP3A4 inhibitor | 0.041 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.949 | CL | 3.56 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.143 | Hepatotoxicity | 0.665 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.748 |
| FDAMDD | 0.57 | Skin Sensitization | 0.013 |
| Carcinogenicity | 0.914 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.912 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.376 | IGC50 | 3.149 |
| LC50FM | -8.307 | LC50DM | -7.973 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.426 | NR-AR-LBD | 0.334 |
| NR-AhR | 0.788 | NR-Aromatase | 0.025 |
| NR-ER | 0.603 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.765 | SR-ARE | 0.854 |
| SR-ATAD5 | 0.777 | SR-HSE | 0.095 |
| SR-MMP | 0.066 | SR-p53 | 0.38 |
Similar covalent drugs
No similar covalent drugs found for this compound.