Compound information
- Natural Products
- ZC3365854
- Molecular Formula
- C30H28N4O2
- Molecular Weight
- 476.221226136 g/mol
- Structure
-
- IUPAC Name
- N1,N4-bis(3-phenylphenyl)piperazine-1,4-dicarboxamide
- InChI
- InChI=1S/C30H28N4O2/c35-29(31-27-15-7-13-25(21-27)23-9-3-1-4-10-23)33-17-19-34(20-18-33)30(36)32-28-16-8-14-26(22-28)24-11-5-2-6-12-24/h1-16,21-22H,17-20H2,(H,31,35)(H,32,36)
- InChI Key
- IQQBOFWGDHWBNC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(-c2ccccc2)c1)N1CCN(C(=O)Nc2cccc(-c3ccccc3)c2)CC1
- Source
- ZINC000004783229
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 36 | Ring Count | 5 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 64.68 Å2 | LogP | 5.563 |
| LogS | -6.794 | LogD | 4.466 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.216 | Pgp substrate | 0.968 |
| HIA | 0.968 | F20 % | 0.978 |
| F30 % | 0.313 | Caco-2 | -5.422 |
| MDCK | -5.759 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 99.308 |
| VD | 1.106 | Fu | 2.316 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.638 | CYP1A2 substrate | 0.726 |
| CYP2A6 substrate | 0.192 | CYP2B6 substrate | 0.578 |
| CYP2C19 inhibitor | 0.791 | CYP2C19 substrate | 0.653 |
| CYP2C8 substrate | 0.785 | CYP2C9 inhibitor | 0.633 |
| CYP2C9 substrate | 0.161 | CYP2D6 inhibitor | 0.114 |
| CYP2D6 substrate | 0.911 | CYP2E1 substrate | 0.724 |
| CYP3A4 inhibitor | 0.608 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.637 | CL | 3.821 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.905 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.022 |
| FDAMDD | 0.458 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.66 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.478 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.038 | IGC50 | 5.459 |
| LC50FM | -0.151 | LC50DM | -5.737 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.776 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.942 | NR-Aromatase | 0.093 |
| NR-ER | 0.883 | NR-ER-LBD | 0.587 |
| NR-PPAR-gamma | 0.82 | SR-ARE | 0.929 |
| SR-ATAD5 | 0.752 | SR-HSE | 0.21 |
| SR-MMP | 0.9 | SR-p53 | 0.701 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.