Compound information
- Natural Products
- ZC2787607
- Molecular Formula
- C23H21FN6O2S
- Molecular Weight
- 464.143073132 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-[3-(4-methoxyphenyl)isothiazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C23H21FN6O2S/c1-32-18-7-5-15(6-8-18)19-20-21(33-28-19)22(26-14-25-20)29-9-11-30(12-10-29)23(31)27-17-4-2-3-16(24)13-17/h2-8,13-14H,9-12H2,1H3,(H,27,31)
- InChI Key
- LUOBRQQOCDINEN-UHFFFAOYSA-N
- SMILES
- COc1ccc(-c2nsc3c(N4CCN(C(=O)Nc5cccc(F)c5)CC4)ncnc23)cc1
- Source
- ZINC000001370784
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 | 4.4 |
| LogS | -5.9 | LogD | 4.209 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.028 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.981 | Caco-2 | -4.98 |
| MDCK | -4.813 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.094 | PPB | 99.871 |
| VD | 1.22 | Fu | 1.733 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.974 | CYP1A2 substrate | 0.849 |
| CYP2A6 substrate | 0.252 | CYP2B6 substrate | 0.524 |
| CYP2C19 inhibitor | 0.947 | CYP2C19 substrate | 0.715 |
| CYP2C8 substrate | 0.645 | CYP2C9 inhibitor | 0.949 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.95 | CYP2E1 substrate | 0.163 |
| CYP3A4 inhibitor | 0.897 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.385 | CL | 5.411 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.827 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.063 |
| FDAMDD | 0.884 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.96 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.726 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.942 | IGC50 | 4.284 |
| LC50FM | -19.172 | LC50DM | -7.279 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.786 | NR-AR-LBD | 0.757 |
| NR-AhR | 0.937 | NR-Aromatase | 0.231 |
| NR-ER | 0.701 | NR-ER-LBD | 0.516 |
| NR-PPAR-gamma | 0.93 | SR-ARE | 0.91 |
| SR-ATAD5 | 0.928 | SR-HSE | 0.2 |
| SR-MMP | 0.92 | SR-p53 | 0.927 |
Similar covalent drugs
No similar covalent drugs found for this compound.