Compound information
- Natural Products
- ZC871274
- Molecular Formula
- C17H27N3O6S
- Molecular Weight
- 401.162056584 g/mol
- Structure
-
- IUPAC Name
- tert-butyl N-[3-[3-(dimethylsulfamoyl)-4-methoxy-anilino]-3-oxo-propyl]carbamate
- InChI
- InChI=1S/C17H27N3O6S/c1-17(2,3)26-16(22)18-10-9-15(21)19-12-7-8-13(25-6)14(11-12)27(23,24)20(4)5/h7-8,11H,9-10H2,1-6H3,(H,18,22)(H,19,21)
- InChI Key
- DEKXJDPDQVXFBN-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1S(=O)(=O)N(C)C
- Source
- ZINC000008352238
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 1 |
| Heteroatom Count | 10 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 114.04 Å2 | LogP | 1.636 |
| LogS | -3.098 | LogD | 2.312 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.982 | Pgp substrate | 0.99 |
| HIA | 0.95 | F20 % | 0.958 |
| F30 % | 0.272 | Caco-2 | -6.167 |
| MDCK | -5.877 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.871 | PPB | 95.115 |
| VD | 1.238 | Fu | 0.791 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.02 | CYP1A2 substrate | 0.562 |
| CYP2A6 substrate | 0.572 | CYP2B6 substrate | 0.538 |
| CYP2C19 inhibitor | 0.561 | CYP2C19 substrate | 0.782 |
| CYP2C8 substrate | 0.712 | CYP2C9 inhibitor | 0.216 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.09 |
| CYP2D6 substrate | 0.819 | CYP2E1 substrate | 0.458 |
| CYP3A4 inhibitor | 0.525 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.659 | CL | 9.883 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.037 | Hepatotoxicity | 0.885 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.036 |
| FDAMDD | 0.088 | Skin Sensitization | 0.264 |
| Carcinogenicity | 0.258 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.085 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.391 | IGC50 | 1.619 |
| LC50FM | 3.219 | LC50DM | 4.143 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.149 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.081 | NR-Aromatase | 0.102 |
| NR-ER | 0.33 | NR-ER-LBD | 0.38 |
| NR-PPAR-gamma | 0.203 | SR-ARE | 0.672 |
| SR-ATAD5 | 0.332 | SR-HSE | 0.132 |
| SR-MMP | 0.128 | SR-p53 | 0.079 |
Similar covalent drugs
No similar covalent drugs found for this compound.