Compound information
- Natural Products
- ZC1532000
- Molecular Formula
- C23H30N4O
- Molecular Weight
- 378.24196158 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-[(3S)-1-benzylpyrrolidin-3-yl]urea
- InChI
- InChI=1S/C23H30N4O/c28-23(24-21-11-13-26(17-21)15-19-7-3-1-4-8-19)25-22-12-14-27(18-22)16-20-9-5-2-6-10-20/h1-10,21-22H,11-18H2,(H2,24,25,28)/t21-,22+
- InChI Key
- DHRRYBGWEXUNCC-SZPZYZBQSA-N
- SMILES
- O=C(N[C@H]1CCN(Cc2ccccc2)C1)N[C@@H]1CCN(Cc2ccccc2)C1
- Source
- ZINC000025045370
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 47.61 Å2 | LogP | 3.15 |
| LogS | -3.626 | LogD | 2.838 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.999 |
| HIA | 0.701 | F20 % | 0.112 |
| F30 % | 0.064 | Caco-2 | -6.096 |
| MDCK | -4.783 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.938 | PPB | 88.864 |
| VD | 2.761 | Fu | 1.164 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.66 |
| CYP2A6 substrate | 0.842 | CYP2B6 substrate | 0.847 |
| CYP2C19 inhibitor | 0.576 | CYP2C19 substrate | 0.739 |
| CYP2C8 substrate | 0.733 | CYP2C9 inhibitor | 0.58 |
| CYP2C9 substrate | 0.768 | CYP2D6 inhibitor | 0.998 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.118 |
| CYP3A4 inhibitor | 0.155 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.577 | CL | 12.648 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.326 | Hepatotoxicity | 0.319 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.784 |
| FDAMDD | 0.501 | Skin Sensitization | 0.201 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.498 | Respiratory Toxicity | 0.94 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.407 | IGC50 | 3.537 |
| LC50FM | 2.181 | LC50DM | -8.023 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.489 | NR-AR-LBD | 0.277 |
| NR-AhR | 0.011 | NR-Aromatase | 0.012 |
| NR-ER | 0.29 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.124 | SR-ARE | 0.133 |
| SR-ATAD5 | 0.313 | SR-HSE | 0.088 |
| SR-MMP | 0.007 | SR-p53 | 0.077 |
Similar covalent drugs
No similar covalent drugs found for this compound.