Compound information
- Natural Products
- ZC3347421
- Molecular Formula
- C35H36N8O6
- Molecular Weight
- 664.275780872 g/mol
- Structure
-
- IUPAC Name
- 4-(4-nitrophenyl)-N-[4-[[4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]phenyl]methyl]phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C35H36N8O6/c44-34(40-21-17-38(18-22-40)30-9-13-32(14-10-30)42(46)47)36-28-5-1-26(2-6-28)25-27-3-7-29(8-4-27)37-35(45)41-23-19-39(20-24-41)31-11-15-33(16-12-31)43(48)49/h1-16H,17-25H2,(H,36,44)(H,37,45)
- InChI Key
- HZBKGOAPKBNSFI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cc2ccc(NC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
- Source
- ZINC000029501114
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 49 | Ring Count | 6 |
| Heteroatom Count | 14 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 157.44 Å2 | LogP | 5.407 |
| LogS | -6.989 | LogD | 5.032 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.999 | Pgp substrate | 0.998 |
| HIA | 0.968 | F20 % | 0.97 |
| F30 % | 0.416 | Caco-2 | -5.68 |
| MDCK | -5.374 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 98.172 |
| VD | 0.866 | Fu | 2.261 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.697 |
| CYP2A6 substrate | 0.348 | CYP2B6 substrate | 0.301 |
| CYP2C19 inhibitor | 0.256 | CYP2C19 substrate | 0.803 |
| CYP2C8 substrate | 0.962 | CYP2C9 inhibitor | 0.28 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.092 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.544 |
| CYP3A4 inhibitor | 0.054 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.432 | CL | 2.334 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.992 | Hepatotoxicity | 0.972 |
| Mutagenicity | 0.043 | Rat Oral Acute Toxicity | 0.809 |
| FDAMDD | 0.806 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.615 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.534 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.532 | IGC50 | 4.502 |
| LC50FM | -22.829 | LC50DM | -20.825 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.695 | NR-AR-LBD | 0.27 |
| NR-AhR | 0.65 | NR-Aromatase | 0.061 |
| NR-ER | 0.733 | NR-ER-LBD | 0.715 |
| NR-PPAR-gamma | 0.51 | SR-ARE | 0.893 |
| SR-ATAD5 | 0.872 | SR-HSE | 0.29 |
| SR-MMP | 0.923 | SR-p53 | 0.892 |
Similar covalent drugs
No similar covalent drugs found for this compound.