Compound information
- Natural Products
- ZC2815131
- Molecular Formula
- C30H36N6O2
- Molecular Weight
- 512.289974392 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-[4-[(4-benzylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C30H36N6O2/c37-29(35-19-15-33(16-20-35)23-25-7-3-1-4-8-25)31-27-11-13-28(14-12-27)32-30(38)36-21-17-34(18-22-36)24-26-9-5-2-6-10-26/h1-14H,15-24H2,(H,31,37)(H,32,38)
- InChI Key
- IXHNMOYGQNKSJU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019075238
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 | 3.72 |
| LogS | -4.749 | LogD | 3.984 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.977 | Pgp substrate | 0.999 |
| HIA | 0.001 | F20 % | 0.043 |
| F30 % | 0.015 | Caco-2 | -5.503 |
| MDCK | -5.755 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 96.853 |
| VD | 1.582 | Fu | 1.727 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.564 |
| CYP2A6 substrate | 0.627 | CYP2B6 substrate | 0.558 |
| CYP2C19 inhibitor | 0.889 | CYP2C19 substrate | 0.427 |
| CYP2C8 substrate | 0.811 | CYP2C9 inhibitor | 0.798 |
| CYP2C9 substrate | 0.444 | CYP2D6 inhibitor | 0.829 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.348 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.682 | CL | 8.837 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.985 | Hepatotoxicity | 0.546 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.844 |
| FDAMDD | 0.373 | Skin Sensitization | 0.956 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.94 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.265 | IGC50 | 3.905 |
| LC50FM | -9.881 | LC50DM | -15.367 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.453 | NR-AR-LBD | 0.178 |
| NR-AhR | 0.811 | NR-Aromatase | 0.012 |
| NR-ER | 0.19 | NR-ER-LBD | 0.379 |
| NR-PPAR-gamma | 0.068 | SR-ARE | 0.907 |
| SR-ATAD5 | 0.405 | SR-HSE | 0.108 |
| SR-MMP | 0.218 | SR-p53 | 0.234 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.