Compound information
- Natural Products
- ZC3029179
- Molecular Formula
- C22H19ClN6OS
- Molecular Weight
- 450.102957908 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-(3-phenylisothiazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C22H19ClN6OS/c23-16-6-8-17(9-7-16)26-22(30)29-12-10-28(11-13-29)21-20-19(24-14-25-21)18(27-31-20)15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,26,30)
- InChI Key
- NSJPIKNAMDGEKQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1
- Source
- ZINC000001370730
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 5 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 4.778 |
| LogS | -6.047 | LogD | 4.344 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.052 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.97 | Caco-2 | -5.054 |
| MDCK | -4.834 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.066 | PPB | 99.581 |
| VD | 1.309 | Fu | 1.721 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.796 |
| CYP2A6 substrate | 0.236 | CYP2B6 substrate | 0.559 |
| CYP2C19 inhibitor | 0.949 | CYP2C19 substrate | 0.459 |
| CYP2C8 substrate | 0.615 | CYP2C9 inhibitor | 0.968 |
| CYP2C9 substrate | 0.97 | CYP2D6 inhibitor | 0.028 |
| CYP2D6 substrate | 0.968 | CYP2E1 substrate | 0.157 |
| CYP3A4 inhibitor | 0.596 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.403 | CL | 4.499 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.75 | Hepatotoxicity | 0.949 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.027 |
| FDAMDD | 0.763 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.88 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.81 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.854 | IGC50 | 4.397 |
| LC50FM | -13.491 | LC50DM | -6.418 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.665 | NR-AR-LBD | 0.748 |
| NR-AhR | 0.972 | NR-Aromatase | 0.252 |
| NR-ER | 0.709 | NR-ER-LBD | 0.534 |
| NR-PPAR-gamma | 0.939 | SR-ARE | 0.913 |
| SR-ATAD5 | 0.918 | SR-HSE | 0.461 |
| SR-MMP | 0.932 | SR-p53 | 0.948 |
Similar covalent drugs
No similar covalent drugs found for this compound.