Compound information
- Natural Products
- ZC705952
- Molecular Formula
- C16H23N3O4S
- Molecular Weight
- 353.140927216 g/mol
- Structure
-
- IUPAC Name
- N-[4-[[(2R)-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-/m1/s1
- InChI Key
- AQDTXDJLBYJCRY-CQSZACIVSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)N1CCCC1
- Source
- ZINC000006701516
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 | 1.355 |
| LogS | -3.442 | LogD | 1.52 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.989 |
| HIA | 0.753 | F20 % | 0.988 |
| F30 % | 0.481 | Caco-2 | -5.339 |
| MDCK | -5.886 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.031 | PPB | 59.196 |
| VD | 0.898 | Fu | 0.499 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.039 | CYP1A2 substrate | 0.449 |
| CYP2A6 substrate | 0.479 | CYP2B6 substrate | 0.615 |
| CYP2C19 inhibitor | 0.228 | CYP2C19 substrate | 0.731 |
| CYP2C8 substrate | 0.636 | CYP2C9 inhibitor | 0.08 |
| CYP2C9 substrate | 0.274 | CYP2D6 inhibitor | 0.063 |
| CYP2D6 substrate | 0.892 | CYP2E1 substrate | 0.339 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.227 | CL | 1.931 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.088 | Hepatotoxicity | 0.883 |
| Mutagenicity | 0.045 | Rat Oral Acute Toxicity | 0.083 |
| FDAMDD | 0.252 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.177 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.015 | Respiratory Toxicity | 0.03 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.254 | IGC50 | 2.211 |
| LC50FM | -3.917 | LC50DM | -4.981 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.163 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.062 | NR-Aromatase | 0.122 |
| NR-ER | 0.419 | NR-ER-LBD | 0.321 |
| NR-PPAR-gamma | 0.237 | SR-ARE | 0.72 |
| SR-ATAD5 | 0.401 | SR-HSE | 0.06 |
| SR-MMP | 0.127 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.