Compound information
- Natural Products
- ZC2767564
- Molecular Formula
- C22H19FN6OS
- Molecular Weight
- 434.132508448 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-(3-phenylisothiazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C22H19FN6OS/c23-16-8-4-5-9-17(16)26-22(30)29-12-10-28(11-13-29)21-20-19(24-14-25-21)18(27-31-20)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,26,30)
- InChI Key
- LRWLTGCOOCTJAY-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1
- Source
- ZINC000001370733
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 5 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 4.314 |
| LogS | -5.817 | LogD | 4.084 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.046 |
| HIA | 0.959 | F20 % | 0.994 |
| F30 % | 0.965 | Caco-2 | -4.909 |
| MDCK | -4.712 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.098 | PPB | 100.821 |
| VD | 1.404 | Fu | 1.416 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.772 |
| CYP2A6 substrate | 0.246 | CYP2B6 substrate | 0.589 |
| CYP2C19 inhibitor | 0.943 | CYP2C19 substrate | 0.373 |
| CYP2C8 substrate | 0.509 | CYP2C9 inhibitor | 0.986 |
| CYP2C9 substrate | 0.808 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.975 | CYP2E1 substrate | 0.165 |
| CYP3A4 inhibitor | 0.754 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.523 | CL | 4.228 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.599 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.145 |
| FDAMDD | 0.736 | Skin Sensitization | 0.012 |
| Carcinogenicity | 0.845 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.434 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.792 | IGC50 | 4.374 |
| LC50FM | -11.805 | LC50DM | -6.779 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.704 | NR-AR-LBD | 0.739 |
| NR-AhR | 0.951 | NR-Aromatase | 0.135 |
| NR-ER | 0.688 | NR-ER-LBD | 0.489 |
| NR-PPAR-gamma | 0.926 | SR-ARE | 0.898 |
| SR-ATAD5 | 0.911 | SR-HSE | 0.282 |
| SR-MMP | 0.917 | SR-p53 | 0.919 |
Similar covalent drugs
No similar covalent drugs found for this compound.