Compound information
- Natural Products
- ZC1645618
- Molecular Formula
- C20H22N6O2S
- Molecular Weight
- 410.152494944 g/mol
- Structure
-
- IUPAC Name
- N-[(1R)-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-/m1/s1
- InChI Key
- WLSSZJBZXIHZPV-CQSZACIVSA-N
- SMILES
- C[C@@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1cccc2nsnc12
- Source
- ZINC000080337049
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 | 2.521 |
| LogS | -3.577 | LogD | 2.974 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.931 |
| HIA | 0.957 | F20 % | 0.981 |
| F30 % | 0.571 | Caco-2 | -6.1 |
| MDCK | -5.366 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.101 | PPB | 90.464 |
| VD | 0.701 | Fu | 1.267 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.082 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.638 | CYP2B6 substrate | 0.64 |
| CYP2C19 inhibitor | 0.895 | CYP2C19 substrate | 0.653 |
| CYP2C8 substrate | 0.657 | CYP2C9 inhibitor | 0.872 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.139 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.439 |
| CYP3A4 inhibitor | 0.289 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.96 | CL | 4.034 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.098 | Hepatotoxicity | 0.828 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.643 |
| FDAMDD | 0.614 | Skin Sensitization | 0.031 |
| Carcinogenicity | 0.798 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.915 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.361 | IGC50 | 2.999 |
| LC50FM | -8.703 | LC50DM | -9.46 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.41 | NR-AR-LBD | 0.333 |
| NR-AhR | 0.708 | NR-Aromatase | 0.023 |
| NR-ER | 0.542 | NR-ER-LBD | 0.276 |
| NR-PPAR-gamma | 0.698 | SR-ARE | 0.846 |
| SR-ATAD5 | 0.738 | SR-HSE | 0.062 |
| SR-MMP | 0.039 | SR-p53 | 0.18 |
Similar covalent drugs
No similar covalent drugs found for this compound.