Compound information
- Natural Products
- ZC1059509
- Molecular Formula
- C15H18Cl2N2O4S
- Molecular Weight
- 392.036433416 g/mol
- Structure
-
- IUPAC Name
- 2,4-dichloro-N-cyclopropyl-5-[[(2S)-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-/m0/s1
- InChI Key
- OYCDKMNBGXHXIG-JTQLQIEISA-N
- SMILES
- O=C(NC1CC1)c1cc(S(=O)(=O)NC[C@@H]2CCCO2)c(Cl)cc1Cl
- Source
- ZINC000001422351
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 | 2.27 |
| LogS | -4.294 | LogD | 2.382 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.975 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.973 | Caco-2 | -5.027 |
| MDCK | -5.166 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.927 | PPB | 98.021 |
| VD | 1.028 | Fu | 1.166 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.863 | CYP1A2 substrate | 0.445 |
| CYP2A6 substrate | 0.565 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.63 | CYP2C19 substrate | 0.684 |
| CYP2C8 substrate | 0.633 | CYP2C9 inhibitor | 0.244 |
| CYP2C9 substrate | 0.056 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.354 | CYP2E1 substrate | 0.174 |
| CYP3A4 inhibitor | 0.749 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.112 | CL | 2.48 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.7 | Hepatotoxicity | 0.978 |
| Mutagenicity | 0.12 | Rat Oral Acute Toxicity | 0.194 |
| FDAMDD | 0.613 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.06 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.285 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.05 | IGC50 | 3.976 |
| LC50FM | -5.657 | LC50DM | 0.691 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.213 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.017 | NR-Aromatase | 0.728 |
| NR-ER | 0.426 | NR-ER-LBD | 0.433 |
| NR-PPAR-gamma | 0.452 | SR-ARE | 0.497 |
| SR-ATAD5 | 0.379 | SR-HSE | 0.082 |
| SR-MMP | 0.028 | SR-p53 | 0.108 |
Similar covalent drugs
No similar covalent drugs found for this compound.