Compound information
- Natural Products
- ZC1604657
- Molecular Formula
- C22H24ClN3O5S
- Molecular Weight
- 477.112519548 g/mol
- Structure
-
- IUPAC Name
- 4-chloro-N-[3-(cyclopropylcarbamoyl)phenyl]-3-[[(2S)-tetrahydrofuran-2-yl]methylsulfamoyl]benzamide
- InChI
- InChI=1S/C22H24ClN3O5S/c23-19-9-6-15(12-20(19)32(29,30)24-13-18-5-2-10-31-18)22(28)26-17-4-1-3-14(11-17)21(27)25-16-7-8-16/h1,3-4,6,9,11-12,16,18,24H,2,5,7-8,10,13H2,(H,25,27)(H,26,28)/t18-/m0/s1
- InChI Key
- BALHHCHZXHMIOM-SFHVURJKSA-N
- SMILES
- O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1
- Source
- ZINC000014196516
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 113.6 Å2 | LogP | 2.857 |
| LogS | -4.893 | LogD | 3.081 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.066 | Pgp substrate | 0.994 |
| HIA | 0.97 | F20 % | 0.989 |
| F30 % | 0.963 | Caco-2 | -5.498 |
| MDCK | -5.922 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.121 | PPB | 92.57 |
| VD | 0.712 | Fu | 1.141 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.578 | CYP1A2 substrate | 0.514 |
| CYP2A6 substrate | 0.306 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.752 | CYP2C19 substrate | 0.824 |
| CYP2C8 substrate | 0.672 | CYP2C9 inhibitor | 0.597 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.05 |
| CYP2D6 substrate | 0.806 | CYP2E1 substrate | 0.179 |
| CYP3A4 inhibitor | 0.859 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.108 | CL | 1.37 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.381 | Hepatotoxicity | 0.416 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.061 |
| FDAMDD | 0.245 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.055 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.022 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.079 | IGC50 | 3.453 |
| LC50FM | -10.986 | LC50DM | -5.512 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.242 | NR-AR-LBD | 0.349 |
| NR-AhR | 0.114 | NR-Aromatase | 0.727 |
| NR-ER | 0.775 | NR-ER-LBD | 0.518 |
| NR-PPAR-gamma | 0.809 | SR-ARE | 0.815 |
| SR-ATAD5 | 0.645 | SR-HSE | 0.114 |
| SR-MMP | 0.406 | SR-p53 | 0.632 |
Similar covalent drugs
No similar covalent drugs found for this compound.