Compound information
- Natural Products
- ZC2805329
- Molecular Formula
- C30H36N6O2
- Molecular Weight
- 512.289974392 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-[3-[(4-benzylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C30H36N6O2/c37-29(35-18-14-33(15-19-35)23-25-8-3-1-4-9-25)31-27-12-7-13-28(22-27)32-30(38)36-20-16-34(17-21-36)24-26-10-5-2-6-11-26/h1-13,22H,14-21,23-24H2,(H,31,37)(H,32,38)
- InChI Key
- ZLKXVSKGPMVJBI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(NC(=O)N2CCN(Cc3ccccc3)CC2)c1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000013464667
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 38 | Ring Count | 5 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 71.16 Å2 | LogP | 3.776 |
| LogS | -4.64 | LogD | 4.458 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.946 | Pgp substrate | 0.999 |
| HIA | 0.015 | F20 % | 0.082 |
| F30 % | 0.029 | Caco-2 | -5.561 |
| MDCK | -5.736 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.034 | PPB | 97.9 |
| VD | 1.567 | Fu | 1.74 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.593 |
| CYP2A6 substrate | 0.533 | CYP2B6 substrate | 0.578 |
| CYP2C19 inhibitor | 0.923 | CYP2C19 substrate | 0.624 |
| CYP2C8 substrate | 0.837 | CYP2C9 inhibitor | 0.752 |
| CYP2C9 substrate | 0.062 | CYP2D6 inhibitor | 0.934 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.245 |
| CYP3A4 inhibitor | 0.208 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.756 | CL | 8.968 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.978 | Hepatotoxicity | 0.395 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.849 |
| FDAMDD | 0.486 | Skin Sensitization | 0.962 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.965 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.261 | IGC50 | 3.832 |
| LC50FM | -7.439 | LC50DM | -12.907 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.445 | NR-AR-LBD | 0.177 |
| NR-AhR | 0.764 | NR-Aromatase | 0.012 |
| NR-ER | 0.189 | NR-ER-LBD | 0.336 |
| NR-PPAR-gamma | 0.061 | SR-ARE | 0.886 |
| SR-ATAD5 | 0.378 | SR-HSE | 0.108 |
| SR-MMP | 0.09 | SR-p53 | 0.169 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.