Compound information
- Natural Products
- ZC1532508
- Molecular Formula
- C23H30N4O
- Molecular Weight
- 378.24196158 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis[(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-/m0/s1
- InChI Key
- DHRRYBGWEXUNCC-VXKWHMMOSA-N
- SMILES
- O=C(N[C@H]1CCN(Cc2ccccc2)C1)N[C@H]1CCN(Cc2ccccc2)C1
- Source
- ZINC000036403726
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 | 3.035 |
| LogS | -3.668 | LogD | 3.046 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.999 |
| HIA | 0.603 | F20 % | 0.017 |
| F30 % | 0.011 | Caco-2 | -6.051 |
| MDCK | -4.731 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.968 | PPB | 87.83 |
| VD | 2.532 | Fu | 1.093 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.657 |
| CYP2A6 substrate | 0.871 | CYP2B6 substrate | 0.886 |
| CYP2C19 inhibitor | 0.596 | CYP2C19 substrate | 0.783 |
| CYP2C8 substrate | 0.833 | CYP2C9 inhibitor | 0.556 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.997 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.134 |
| CYP3A4 inhibitor | 0.11 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.715 | CL | 13.513 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.429 | Hepatotoxicity | 0.256 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.74 |
| FDAMDD | 0.532 | Skin Sensitization | 0.121 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.457 | Respiratory Toxicity | 0.946 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.233 | IGC50 | 3.615 |
| LC50FM | 1.246 | LC50DM | -9.072 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.487 | NR-AR-LBD | 0.24 |
| NR-AhR | 0.009 | NR-Aromatase | 0.012 |
| NR-ER | 0.283 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.137 | SR-ARE | 0.218 |
| SR-ATAD5 | 0.327 | SR-HSE | 0.089 |
| SR-MMP | 0.006 | SR-p53 | 0.049 |
Similar covalent drugs
No similar covalent drugs found for this compound.