Compound information
- Natural Products
- ZC1784457
- Molecular Formula
- C17H19N3O3S
- Molecular Weight
- 345.114712468 g/mol
- Structure
-
- IUPAC Name
- 1-phenyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)urea
- InChI
- InChI=1S/C17H19N3O3S/c21-17(18-14-6-2-1-3-7-14)19-15-8-10-16(11-9-15)24(22,23)20-12-4-5-13-20/h1-3,6-11H,4-5,12-13H2,(H2,18,19,21)
- InChI Key
- AAZINQHIABMKTB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
- Source
- ZINC000000143434
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.51 Å2 | LogP | 3.122 |
| LogS | -4.627 | LogD | 3.318 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.275 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.921 | Caco-2 | -4.678 |
| MDCK | -5.017 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.025 | PPB | 93.628 |
| VD | 0.583 | Fu | 1.479 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.871 | CYP1A2 substrate | 0.688 |
| CYP2A6 substrate | 0.525 | CYP2B6 substrate | 0.459 |
| CYP2C19 inhibitor | 0.739 | CYP2C19 substrate | 0.824 |
| CYP2C8 substrate | 0.834 | CYP2C9 inhibitor | 0.805 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.615 |
| CYP2D6 substrate | 0.869 | CYP2E1 substrate | 0.859 |
| CYP3A4 inhibitor | 0.03 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.293 | CL | 7.653 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.114 | Hepatotoxicity | 0.818 |
| Mutagenicity | 0.035 | Rat Oral Acute Toxicity | 0.307 |
| FDAMDD | 0.186 | Skin Sensitization | 0.39 |
| Carcinogenicity | 0.421 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.553 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.47 | IGC50 | 3.751 |
| LC50FM | 3.44 | LC50DM | 3.073 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.152 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.419 | NR-Aromatase | 0.407 |
| NR-ER | 0.4 | NR-ER-LBD | 0.362 |
| NR-PPAR-gamma | 0.269 | SR-ARE | 0.822 |
| SR-ATAD5 | 0.424 | SR-HSE | 0.049 |
| SR-MMP | 0.835 | SR-p53 | 0.097 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.