Compound information
- Natural Products
- ZC703822
- Molecular Formula
- C16H23N3O4S
- Molecular Weight
- 353.140927216 g/mol
- Structure
-
- IUPAC Name
- N-[4-[[(2S)-tetrahydrofuran-2-yl]methylsulfamoyl]phenyl]pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C16H23N3O4S/c20-16(19-9-1-2-10-19)18-13-5-7-15(8-6-13)24(21,22)17-12-14-4-3-11-23-14/h5-8,14,17H,1-4,9-12H2,(H,18,20)/t14-/m0/s1
- InChI Key
- AQDTXDJLBYJCRY-AWEZNQCLSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)N1CCCC1
- Source
- ZINC000006701515
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 87.74 Å2 | LogP | 1.458 |
| LogS | -3.427 | LogD | 1.74 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.967 |
| HIA | 0.74 | F20 % | 0.991 |
| F30 % | 0.248 | Caco-2 | -5.154 |
| MDCK | -5.845 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.105 | PPB | 79.207 |
| VD | 0.92 | Fu | 0.543 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.49 |
| CYP2A6 substrate | 0.592 | CYP2B6 substrate | 0.598 |
| CYP2C19 inhibitor | 0.086 | CYP2C19 substrate | 0.795 |
| CYP2C8 substrate | 0.674 | CYP2C9 inhibitor | 0.097 |
| CYP2C9 substrate | 0.866 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.936 | CYP2E1 substrate | 0.382 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.232 | CL | 1.774 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.117 | Hepatotoxicity | 0.883 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.098 |
| FDAMDD | 0.282 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.35 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.035 | Respiratory Toxicity | 0.123 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.029 | IGC50 | 2.228 |
| LC50FM | -4.713 | LC50DM | -5.713 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.146 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.075 | NR-Aromatase | 0.228 |
| NR-ER | 0.497 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.319 | SR-ARE | 0.604 |
| SR-ATAD5 | 0.421 | SR-HSE | 0.063 |
| SR-MMP | 0.115 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.