Compound information
- Natural Products
- ZC2754015
- Molecular Formula
- C23H22N6OS
- Molecular Weight
- 430.157580324 g/mol
- Structure
-
- IUPAC Name
- N-(o-tolyl)-4-(3-phenylisothiazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C23H22N6OS/c1-16-7-5-6-10-18(16)26-23(30)29-13-11-28(12-14-29)22-21-20(24-15-25-22)19(27-31-21)17-8-3-2-4-9-17/h2-10,15H,11-14H2,1H3,(H,26,30)
- InChI Key
- ZWVVXLCOGRXKFQ-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1
- Source
- ZINC000001370731
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 5 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 4.369 |
| LogS | -5.649 | LogD | 4.069 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.051 |
| HIA | 0.959 | F20 % | 0.994 |
| F30 % | 0.96 | Caco-2 | -4.848 |
| MDCK | -4.903 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.096 | PPB | 99.759 |
| VD | 1.031 | Fu | 1.541 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.782 |
| CYP2A6 substrate | 0.251 | CYP2B6 substrate | 0.584 |
| CYP2C19 inhibitor | 0.953 | CYP2C19 substrate | 0.359 |
| CYP2C8 substrate | 0.518 | CYP2C9 inhibitor | 0.981 |
| CYP2C9 substrate | 0.721 | CYP2D6 inhibitor | 0.037 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.166 |
| CYP3A4 inhibitor | 0.847 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.565 | CL | 4.267 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.232 | Hepatotoxicity | 0.906 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.123 |
| FDAMDD | 0.723 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.808 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.616 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.775 | IGC50 | 4.322 |
| LC50FM | -9.252 | LC50DM | -6.129 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.696 | NR-AR-LBD | 0.736 |
| NR-AhR | 0.957 | NR-Aromatase | 0.146 |
| NR-ER | 0.695 | NR-ER-LBD | 0.471 |
| NR-PPAR-gamma | 0.918 | SR-ARE | 0.906 |
| SR-ATAD5 | 0.911 | SR-HSE | 0.297 |
| SR-MMP | 0.913 | SR-p53 | 0.919 |
Similar covalent drugs
No similar covalent drugs found for this compound.