Compound information
- Natural Products
- ZC1296274
- Molecular Formula
- C16H20ClN5O3S2
- Molecular Weight
- 429.06960918 g/mol
- Structure
-
- IUPAC Name
- N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
- InChI
- InChI=1S/C16H20ClN5O3S2/c1-21(2)27(24,25)13-8-11(6-7-12(13)17)18-14(23)9-26-16-20-19-15(22(16)3)10-4-5-10/h6-8,10H,4-5,9H2,1-3H3,(H,18,23)
- InChI Key
- FYNXLFMTPYXETE-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nnc(C3CC3)n2C)ccc1Cl
- Source
- ZINC000009245569
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 11 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 97.19 Å2 | LogP | 1.807 |
| LogS | -3.393 | LogD | 2.07 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 0.997 |
| HIA | 0.966 | F20 % | 0.977 |
| F30 % | 0.494 | Caco-2 | -6.031 |
| MDCK | -5.612 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.358 | PPB | 97.086 |
| VD | 0.797 | Fu | 1.016 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.654 |
| CYP2A6 substrate | 0.484 | CYP2B6 substrate | 0.567 |
| CYP2C19 inhibitor | 0.591 | CYP2C19 substrate | 0.765 |
| CYP2C8 substrate | 0.791 | CYP2C9 inhibitor | 0.802 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.053 |
| CYP2D6 substrate | 0.851 | CYP2E1 substrate | 0.21 |
| CYP3A4 inhibitor | 0.882 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.355 | CL | 10.732 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.463 | Hepatotoxicity | 0.739 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.075 |
| FDAMDD | 0.57 | Skin Sensitization | 0.391 |
| Carcinogenicity | 0.751 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.86 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.05 | IGC50 | 3.89 |
| LC50FM | 4.863 | LC50DM | 3.76 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.12 | NR-AR-LBD | 0.396 |
| NR-AhR | 0.625 | NR-Aromatase | 0.729 |
| NR-ER | 0.428 | NR-ER-LBD | 0.317 |
| NR-PPAR-gamma | 0.802 | SR-ARE | 0.843 |
| SR-ATAD5 | 0.446 | SR-HSE | 0.291 |
| SR-MMP | 0.027 | SR-p53 | 0.355 |
Similar covalent drugs
No similar covalent drugs found for this compound.