Compound information
- Natural Products
- ZC3372531
- Molecular Formula
- C23H21ClN6OS
- Molecular Weight
- 464.118607972 g/mol
- Structure
-
- IUPAC Name
- 4-[3-(4-chlorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C23H21ClN6OS/c1-15-4-2-3-5-18(15)27-23(31)30-12-10-29(11-13-30)22-21-20(25-14-26-22)19(28-32-21)16-6-8-17(24)9-7-16/h2-9,14H,10-13H2,1H3,(H,27,31)
- InChI Key
- HDJBFTBOECFORP-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1
- Source
- ZINC000001370854
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | 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 | 4.978 |
| LogS | -6.095 | LogD | 4.362 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.998 | Pgp substrate | 0.04 |
| HIA | 0.958 | F20 % | 0.993 |
| F30 % | 0.972 | Caco-2 | -4.829 |
| MDCK | -4.898 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.049 | PPB | 99.452 |
| VD | 1.298 | Fu | 1.774 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.263 | CYP2B6 substrate | 0.554 |
| CYP2C19 inhibitor | 0.94 | CYP2C19 substrate | 0.472 |
| CYP2C8 substrate | 0.624 | CYP2C9 inhibitor | 0.905 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.133 |
| CYP3A4 inhibitor | 0.789 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.301 | CL | 3.968 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.403 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.059 |
| FDAMDD | 0.774 | Skin Sensitization | 0.006 |
| Carcinogenicity | 0.845 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.727 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.929 | IGC50 | 4.322 |
| LC50FM | -13.763 | LC50DM | -5.982 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.593 | NR-AR-LBD | 0.749 |
| NR-AhR | 0.95 | NR-Aromatase | 0.385 |
| NR-ER | 0.667 | NR-ER-LBD | 0.565 |
| NR-PPAR-gamma | 0.943 | SR-ARE | 0.901 |
| SR-ATAD5 | 0.912 | SR-HSE | 0.468 |
| SR-MMP | 0.93 | SR-p53 | 0.94 |
Similar covalent drugs
No similar covalent drugs found for this compound.