Compound information
- Natural Products
- ZC3389937
- Molecular Formula
- C22H18Cl2N6OS
- Molecular Weight
- 484.063985556 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-[3-(4-chlorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C22H18Cl2N6OS/c23-15-7-5-14(6-8-15)18-19-20(32-28-18)21(26-13-25-19)29-9-11-30(12-10-29)22(31)27-17-4-2-1-3-16(17)24/h1-8,13H,9-12H2,(H,27,31)
- InChI Key
- PASAZADABDFLTN-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1
- Source
- ZINC000001370855
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 | 5.307 |
| LogS | -6.262 | LogD | 4.545 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.019 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.97 | Caco-2 | -4.865 |
| MDCK | -4.58 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.039 | PPB | 98.714 |
| VD | 1.919 | Fu | 1.678 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.783 |
| CYP2A6 substrate | 0.262 | CYP2B6 substrate | 0.565 |
| CYP2C19 inhibitor | 0.919 | CYP2C19 substrate | 0.482 |
| CYP2C8 substrate | 0.62 | CYP2C9 inhibitor | 0.879 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.126 |
| CYP3A4 inhibitor | 0.721 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.246 | CL | 3.94 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.579 | Hepatotoxicity | 0.968 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.025 |
| FDAMDD | 0.795 | Skin Sensitization | 0.011 |
| Carcinogenicity | 0.803 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.593 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.913 | IGC50 | 4.52 |
| LC50FM | -15.187 | LC50DM | -5.555 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.581 | NR-AR-LBD | 0.74 |
| NR-AhR | 0.946 | NR-Aromatase | 0.399 |
| NR-ER | 0.67 | NR-ER-LBD | 0.616 |
| NR-PPAR-gamma | 0.953 | SR-ARE | 0.9 |
| SR-ATAD5 | 0.918 | SR-HSE | 0.597 |
| SR-MMP | 0.935 | SR-p53 | 0.955 |
Similar covalent drugs
No similar covalent drugs found for this compound.