Compound information
- Natural Products
- ZC2800348
- Molecular Formula
- C23H21FN6O2S
- Molecular Weight
- 464.143073132 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluorophenyl)-4-[3-(4-methoxyphenyl)isothiazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C23H21FN6O2S/c1-32-18-8-2-15(3-9-18)19-20-21(33-28-19)22(26-14-25-20)29-10-12-30(13-11-29)23(31)27-17-6-4-16(24)5-7-17/h2-9,14H,10-13H2,1H3,(H,27,31)
- InChI Key
- MGPNLAJXYCPSTM-UHFFFAOYSA-N
- SMILES
- COc1ccc(-c2nsc3c(N4CCN(C(=O)Nc5ccc(F)cc5)CC4)ncnc23)cc1
- Source
- ZINC000001370779
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 5 |
| Heteroatom Count | 10 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 83.48 Å2 | LogP | 4.356 |
| LogS | -5.935 | LogD | 3.892 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.043 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.975 | Caco-2 | -4.972 |
| MDCK | -4.789 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.066 | PPB | 99.892 |
| VD | 1.308 | Fu | 1.682 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.859 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.167 | CYP2B6 substrate | 0.445 |
| CYP2C19 inhibitor | 0.854 | CYP2C19 substrate | 0.557 |
| CYP2C8 substrate | 0.654 | CYP2C9 inhibitor | 0.942 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.131 |
| CYP3A4 inhibitor | 0.703 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.272 | CL | 5.172 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.844 | Hepatotoxicity | 0.972 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.07 |
| FDAMDD | 0.873 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.983 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.773 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.919 | IGC50 | 4.211 |
| LC50FM | -21.998 | LC50DM | -8.242 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.788 | NR-AR-LBD | 0.772 |
| NR-AhR | 0.936 | NR-Aromatase | 0.305 |
| NR-ER | 0.701 | NR-ER-LBD | 0.563 |
| NR-PPAR-gamma | 0.937 | SR-ARE | 0.91 |
| SR-ATAD5 | 0.929 | SR-HSE | 0.259 |
| SR-MMP | 0.922 | SR-p53 | 0.943 |
Similar covalent drugs
No similar covalent drugs found for this compound.