Compound information
- Natural Products
- ZC818847
- Molecular Formula
- C17H20N4O
- Molecular Weight
- 296.16371126 g/mol
- Structure
-
- IUPAC Name
- 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-(3-pyridyl)urea
- InChI
- InChI=1S/C17H20N4O/c22-17(19-15-7-4-9-18-11-15)20-16-8-10-21(13-16)12-14-5-2-1-3-6-14/h1-7,9,11,16H,8,10,12-13H2,(H2,19,20,22)/t16-/m0/s1
- InChI Key
- UWQKPYBSOAWPSP-INIZCTEOSA-N
- SMILES
- O=C(Nc1cccnc1)N[C@H]1CCN(Cc2ccccc2)C1
- Source
- ZINC000035973245
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.26 Å2 | LogP | 1.935 |
| LogS | -2.414 | LogD | 1.972 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.27 |
| HIA | 0.964 | F20 % | 0.91 |
| F30 % | 0.763 | Caco-2 | -5.298 |
| MDCK | -4.876 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.607 | PPB | 68.199 |
| VD | 1.131 | Fu | 0.578 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.327 | CYP1A2 substrate | 0.774 |
| CYP2A6 substrate | 0.861 | CYP2B6 substrate | 0.82 |
| CYP2C19 inhibitor | 0.628 | CYP2C19 substrate | 0.817 |
| CYP2C8 substrate | 0.849 | CYP2C9 inhibitor | 0.497 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.968 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.396 |
| CYP3A4 inhibitor | 0.067 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.851 | CL | 16.624 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.106 | Hepatotoxicity | 0.509 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.605 |
| FDAMDD | 0.391 | Skin Sensitization | 0.935 |
| Carcinogenicity | 0.041 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.177 | Respiratory Toxicity | 0.964 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.15 | IGC50 | 3.02 |
| LC50FM | 2.601 | LC50DM | -2.341 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.258 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.054 | NR-Aromatase | 0.02 |
| NR-ER | 0.31 | NR-ER-LBD | 0.259 |
| NR-PPAR-gamma | 0.206 | SR-ARE | 0.277 |
| SR-ATAD5 | 0.361 | SR-HSE | 0.082 |
| SR-MMP | 0.009 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.