Compound information
- Natural Products
- ZC3028313
- Molecular Formula
- C23H21ClN6O2S
- Molecular Weight
- 480.113522592 g/mol
- Structure
-
- IUPAC Name
- 4-[3-(4-chlorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C23H21ClN6O2S/c1-32-18-8-6-17(7-9-18)27-23(31)30-12-10-29(11-13-30)22-21-20(25-14-26-22)19(28-33-21)15-2-4-16(24)5-3-15/h2-9,14H,10-13H2,1H3,(H,27,31)
- InChI Key
- IKNDLOPNTQWEAT-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(c3ncnc4c(-c5ccc(Cl)cc5)nsc34)CC2)cc1
- Source
- ZINC000001370851
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 | 4.782 |
| LogS | -6.175 | LogD | 4.108 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.082 |
| HIA | 0.959 | F20 % | 0.994 |
| F30 % | 0.97 | Caco-2 | -5.031 |
| MDCK | -4.81 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.053 | PPB | 100.095 |
| VD | 1.108 | Fu | 1.74 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.961 | CYP1A2 substrate | 0.779 |
| CYP2A6 substrate | 0.176 | CYP2B6 substrate | 0.458 |
| CYP2C19 inhibitor | 0.882 | CYP2C19 substrate | 0.568 |
| CYP2C8 substrate | 0.666 | CYP2C9 inhibitor | 0.956 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.131 |
| CYP3A4 inhibitor | 0.708 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.31 | CL | 5.028 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.818 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.81 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.959 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.832 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.832 | IGC50 | 4.38 |
| LC50FM | -19.413 | LC50DM | -8.218 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.739 | NR-AR-LBD | 0.771 |
| NR-AhR | 0.958 | NR-Aromatase | 0.342 |
| NR-ER | 0.706 | NR-ER-LBD | 0.574 |
| NR-PPAR-gamma | 0.94 | SR-ARE | 0.919 |
| SR-ATAD5 | 0.932 | SR-HSE | 0.41 |
| SR-MMP | 0.925 | SR-p53 | 0.954 |
Similar covalent drugs
No similar covalent drugs found for this compound.