Compound information
- Natural Products
- ZC2791112
- Molecular Formula
- C22H18F2N6OS
- Molecular Weight
- 452.123086636 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-[3-(4-fluorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C22H18F2N6OS/c23-15-6-4-14(5-7-15)18-19-20(32-28-18)21(26-13-25-19)29-8-10-30(11-9-29)22(31)27-17-3-1-2-16(24)12-17/h1-7,12-13H,8-11H2,(H,27,31)
- InChI Key
- UABSNNPWGNSHIQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2ncnc3c(-c4ccc(F)cc4)nsc23)CC1
- Source
- ZINC000001370631
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 5 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 4.542 |
| LogS | -5.844 | LogD | 4.43 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.998 | Pgp substrate | 0.027 |
| HIA | 0.969 | F20 % | 0.992 |
| F30 % | 0.979 | Caco-2 | -4.976 |
| MDCK | -4.831 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.073 | PPB | 98.298 |
| VD | 1.793 | Fu | 1.789 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.851 |
| CYP2A6 substrate | 0.314 | CYP2B6 substrate | 0.591 |
| CYP2C19 inhibitor | 0.932 | CYP2C19 substrate | 0.672 |
| CYP2C8 substrate | 0.724 | CYP2C9 inhibitor | 0.853 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.932 | CYP2E1 substrate | 0.148 |
| CYP3A4 inhibitor | 0.721 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.217 | CL | 4.404 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.753 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.154 |
| FDAMDD | 0.878 | Skin Sensitization | 0.02 |
| Carcinogenicity | 0.971 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.696 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.089 | IGC50 | 3.721 |
| LC50FM | -19.781 | LC50DM | -5.457 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.707 | NR-AR-LBD | 0.729 |
| NR-AhR | 0.958 | NR-Aromatase | 0.32 |
| NR-ER | 0.671 | NR-ER-LBD | 0.504 |
| NR-PPAR-gamma | 0.939 | SR-ARE | 0.894 |
| SR-ATAD5 | 0.909 | SR-HSE | 0.226 |
| SR-MMP | 0.927 | SR-p53 | 0.922 |
Similar covalent drugs
No similar covalent drugs found for this compound.