Compound information
- Natural Products
- ZC988441
- Molecular Formula
- C17H20N4O2S
- Molecular Weight
- 344.13069688 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-benzyl-2-oxo-2-(thiazol-2-ylamino)ethyl]pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C17H20N4O2S/c22-15(20-16-18-8-11-24-16)14(12-13-6-2-1-3-7-13)19-17(23)21-9-4-5-10-21/h1-3,6-8,11,14H,4-5,9-10,12H2,(H,19,23)(H,18,20,22)/t14-/m0/s1
- InChI Key
- FEDFNPNQCZFEQB-AWEZNQCLSA-N
- SMILES
- O=C(Nc1nccs1)[C@H](Cc1ccccc1)NC(=O)N1CCCC1
- Source
- ZINC000044921429
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 74.33 Å2 | LogP | 2.34 |
| LogS | -3.394 | LogD | 2.652 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.63 |
| HIA | 0.0 | F20 % | 0.388 |
| F30 % | 0.001 | Caco-2 | -4.883 |
| MDCK | -4.981 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.075 | PPB | 93.626 |
| VD | 0.765 | Fu | 1.127 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.371 | CYP1A2 substrate | 0.637 |
| CYP2A6 substrate | 0.739 | CYP2B6 substrate | 0.629 |
| CYP2C19 inhibitor | 0.592 | CYP2C19 substrate | 0.911 |
| CYP2C8 substrate | 0.768 | CYP2C9 inhibitor | 0.196 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.051 |
| CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.81 |
| CYP3A4 inhibitor | 0.317 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.616 | CL | 3.198 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 0.265 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.061 |
| FDAMDD | 0.222 | Skin Sensitization | 0.666 |
| Carcinogenicity | 0.076 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.557 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.249 | IGC50 | 2.284 |
| LC50FM | 1.717 | LC50DM | 3.283 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.44 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.557 | NR-Aromatase | 0.06 |
| NR-ER | 0.554 | NR-ER-LBD | 0.298 |
| NR-PPAR-gamma | 0.425 | SR-ARE | 0.626 |
| SR-ATAD5 | 0.75 | SR-HSE | 0.232 |
| SR-MMP | 0.765 | SR-p53 | 0.32 |
Similar covalent drugs
No similar covalent drugs found for this compound.