Compound information
- Natural Products
- ZC927508
- Molecular Formula
- C17H19N3O3S
- Molecular Weight
- 345.114712468 g/mol
- Structure
-
- IUPAC Name
- (3S)-3-(benzenesulfonamido)-N-phenyl-pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C17H19N3O3S/c21-17(18-14-7-3-1-4-8-14)20-12-11-15(13-20)19-24(22,23)16-9-5-2-6-10-16/h1-10,15,19H,11-13H2,(H,18,21)/t15-/m0/s1
- InChI Key
- BLOVVWWIWJPQIC-HNNXBMFYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CC[C@H](NS(=O)(=O)c2ccccc2)C1
- Source
- ZINC000219600127
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 | 1.681 |
| LogS | -3.127 | LogD | 2.325 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.995 |
| HIA | 0.946 | F20 % | 0.978 |
| F30 % | 0.628 | Caco-2 | -5.813 |
| MDCK | -5.755 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.119 | PPB | 70.055 |
| VD | 0.796 | Fu | 1.152 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.136 | CYP1A2 substrate | 0.592 |
| CYP2A6 substrate | 0.676 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.369 | CYP2C19 substrate | 0.793 |
| CYP2C8 substrate | 0.705 | CYP2C9 inhibitor | 0.147 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.15 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.897 |
| CYP3A4 inhibitor | 0.041 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.409 | CL | 0.907 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.059 | Hepatotoxicity | 0.928 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.159 |
| FDAMDD | 0.479 | Skin Sensitization | 0.049 |
| Carcinogenicity | 0.439 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.172 | Respiratory Toxicity | 0.734 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.315 | IGC50 | 3.121 |
| LC50FM | 1.172 | LC50DM | -3.083 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.282 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.043 | NR-Aromatase | 0.031 |
| NR-ER | 0.483 | NR-ER-LBD | 0.28 |
| NR-PPAR-gamma | 0.267 | SR-ARE | 0.203 |
| SR-ATAD5 | 0.425 | SR-HSE | 0.05 |
| SR-MMP | 0.064 | SR-p53 | 0.017 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.