Compound information
- Natural Products
- ZC1055668
- Molecular Formula
- C15H18Cl2N2O4S
- Molecular Weight
- 392.036433416 g/mol
- Structure
-
- IUPAC Name
- 2,4-dichloro-N-cyclopropyl-5-[[(2R)-tetrahydrofuran-2-yl]methylsulfamoyl]benzamide
- InChI
- InChI=1S/C15H18Cl2N2O4S/c16-12-7-13(17)14(6-11(12)15(20)19-9-3-4-9)24(21,22)18-8-10-2-1-5-23-10/h6-7,9-10,18H,1-5,8H2,(H,19,20)/t10-/m1/s1
- InChI Key
- OYCDKMNBGXHXIG-SNVBAGLBSA-N
- SMILES
- O=C(NC1CC1)c1cc(S(=O)(=O)NC[C@H]2CCCO2)c(Cl)cc1Cl
- Source
- ZINC000001422350
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 84.5 Å2 | LogP | 2.247 |
| LogS | -4.234 | LogD | 2.2 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.058 | Pgp substrate | 0.989 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.974 | Caco-2 | -5.223 |
| MDCK | -5.297 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.766 | PPB | 95.403 |
| VD | 0.949 | Fu | 1.078 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.816 | CYP1A2 substrate | 0.418 |
| CYP2A6 substrate | 0.45 | CYP2B6 substrate | 0.694 |
| CYP2C19 inhibitor | 0.767 | CYP2C19 substrate | 0.616 |
| CYP2C8 substrate | 0.589 | CYP2C9 inhibitor | 0.257 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.291 | CYP2E1 substrate | 0.194 |
| CYP3A4 inhibitor | 0.748 | CYP3A4 substrate | 0.94 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.102 | CL | 2.954 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.642 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.136 | Rat Oral Acute Toxicity | 0.191 |
| FDAMDD | 0.614 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.093 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.121 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.155 | IGC50 | 3.914 |
| LC50FM | -5.459 | LC50DM | 1.414 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.222 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.02 | NR-Aromatase | 0.52 |
| NR-ER | 0.375 | NR-ER-LBD | 0.412 |
| NR-PPAR-gamma | 0.347 | SR-ARE | 0.62 |
| SR-ATAD5 | 0.355 | SR-HSE | 0.095 |
| SR-MMP | 0.027 | SR-p53 | 0.063 |
Similar covalent drugs
No similar covalent drugs found for this compound.