Compound information
- Natural Products
- ZC2785421
- Molecular Formula
- C24H24N6O3S
- Molecular Weight
- 476.163059628 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)-4-[3-(4-methoxyphenyl)isothiazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C24H24N6O3S/c1-32-18-7-3-16(4-8-18)20-21-22(34-28-20)23(26-15-25-21)29-11-13-30(14-12-29)24(31)27-17-5-9-19(33-2)10-6-17/h3-10,15H,11-14H2,1-2H3,(H,27,31)
- InChI Key
- BTZUCOXFZYOAGL-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(c3ncnc4c(-c5ccc(OC)cc5)nsc34)CC2)cc1
- Source
- ZINC000001370776
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 34 | Ring Count | 5 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 92.71 Å2 | LogP | 4.241 |
| LogS | -6.014 | LogD | 3.702 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.1 |
| HIA | 0.959 | F20 % | 0.994 |
| F30 % | 0.92 | Caco-2 | -4.954 |
| MDCK | -4.823 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.062 | PPB | 99.712 |
| VD | 0.996 | Fu | 1.519 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.56 | CYP1A2 substrate | 0.753 |
| CYP2A6 substrate | 0.139 | CYP2B6 substrate | 0.407 |
| CYP2C19 inhibitor | 0.871 | CYP2C19 substrate | 0.568 |
| CYP2C8 substrate | 0.577 | CYP2C9 inhibitor | 0.978 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.137 |
| CYP3A4 inhibitor | 0.829 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.466 | CL | 6.235 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.629 | Hepatotoxicity | 0.954 |
| Mutagenicity | 0.081 | Rat Oral Acute Toxicity | 0.066 |
| FDAMDD | 0.914 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.973 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.833 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.92 | IGC50 | 4.301 |
| LC50FM | -20.73 | LC50DM | -10.085 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.842 | NR-AR-LBD | 0.803 |
| NR-AhR | 0.916 | NR-Aromatase | 0.219 |
| NR-ER | 0.736 | NR-ER-LBD | 0.56 |
| NR-PPAR-gamma | 0.915 | SR-ARE | 0.922 |
| SR-ATAD5 | 0.944 | SR-HSE | 0.241 |
| SR-MMP | 0.916 | SR-p53 | 0.945 |
Similar covalent drugs
No similar covalent drugs found for this compound.