Compound information
- Natural Products
- ZC2957648
- Molecular Formula
- C23H18N4O3S
- Molecular Weight
- 430.109961436 g/mol
- Structure
-
- IUPAC Name
- N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-5-cyclopropyl-1-phenyl-pyrazole-4-carboxamide
- InChI
- InChI=1S/C23H18N4O3S/c28-22(17-11-24-27(21(17)14-6-7-14)16-4-2-1-3-5-16)26-23-25-18(12-31-23)15-8-9-19-20(10-15)30-13-29-19/h1-5,8-12,14H,6-7,13H2,(H,25,26,28)
- InChI Key
- RMXRLIMRGGXCDE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1cnn(-c2ccccc2)c1C1CC1
- Source
- ZINC000032765685
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 6 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.27 Å2 | LogP | 4.954 |
| LogS | -4.934 | LogD | 4.442 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.278 | Pgp substrate | 0.002 |
| HIA | 0.957 | F20 % | 0.992 |
| F30 % | 0.952 | Caco-2 | -4.88 |
| MDCK | -4.688 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 98.254 |
| VD | 1.338 | Fu | 1.68 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.684 | CYP1A2 substrate | 0.727 |
| CYP2A6 substrate | 0.161 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.956 | CYP2C19 substrate | 0.841 |
| CYP2C8 substrate | 0.514 | CYP2C9 inhibitor | 0.991 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.511 |
| CYP2D6 substrate | 0.9 | CYP2E1 substrate | 0.193 |
| CYP3A4 inhibitor | 0.987 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.118 | CL | 10.662 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.071 | Hepatotoxicity | 0.814 |
| Mutagenicity | 0.067 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.307 | Skin Sensitization | 0.026 |
| Carcinogenicity | 0.206 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.917 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.965 | IGC50 | 4.468 |
| LC50FM | -0.554 | LC50DM | 2.884 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.93 | NR-AR-LBD | 0.64 |
| NR-AhR | 0.979 | NR-Aromatase | 0.668 |
| NR-ER | 0.907 | NR-ER-LBD | 0.753 |
| NR-PPAR-gamma | 0.925 | SR-ARE | 0.918 |
| SR-ATAD5 | 0.934 | SR-HSE | 0.872 |
| SR-MMP | 0.904 | SR-p53 | 0.914 |
Similar covalent drugs
No similar covalent drugs found for this compound.