Compound information
- Natural Products
- ZC793482
- Molecular Formula
- C17H20N4O
- Molecular Weight
- 296.16371126 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-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-/m1/s1
- InChI Key
- UWQKPYBSOAWPSP-MRXNPFEDSA-N
- SMILES
- O=C(Nc1cccnc1)N[C@@H]1CCN(Cc2ccccc2)C1
- Source
- ZINC000035973247
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 | 1.994 |
| LogS | -2.443 | LogD | 1.943 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.173 |
| HIA | 0.967 | F20 % | 0.983 |
| F30 % | 0.839 | Caco-2 | -5.262 |
| MDCK | -5.026 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.921 | PPB | 60.557 |
| VD | 1.278 | Fu | 0.504 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.231 | CYP1A2 substrate | 0.752 |
| CYP2A6 substrate | 0.815 | CYP2B6 substrate | 0.784 |
| CYP2C19 inhibitor | 0.541 | CYP2C19 substrate | 0.738 |
| CYP2C8 substrate | 0.762 | CYP2C9 inhibitor | 0.6 |
| CYP2C9 substrate | 0.932 | CYP2D6 inhibitor | 0.949 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.434 |
| CYP3A4 inhibitor | 0.119 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.72 | CL | 15.475 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.134 | Hepatotoxicity | 0.352 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.659 |
| FDAMDD | 0.351 | Skin Sensitization | 0.97 |
| Carcinogenicity | 0.015 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.202 | Respiratory Toxicity | 0.958 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.271 | IGC50 | 3.089 |
| LC50FM | 2.909 | LC50DM | -0.972 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.321 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.072 | NR-Aromatase | 0.02 |
| NR-ER | 0.316 | NR-ER-LBD | 0.268 |
| NR-PPAR-gamma | 0.193 | SR-ARE | 0.177 |
| SR-ATAD5 | 0.327 | SR-HSE | 0.084 |
| SR-MMP | 0.01 | SR-p53 | 0.04 |
Similar covalent drugs
No similar covalent drugs found for this compound.