Compound information
- Natural Products
- ZC1041429
- Molecular Formula
- C21H26N6O6
- Molecular Weight
- 458.191382552 g/mol
- Structure
-
- IUPAC Name
- 1-(4-methoxyphenyl)-3-[[5-[2-[(4-methoxyphenyl)carbamoyl]hydrazino]-5-oxo-pentanoyl]amino]urea
- InChI
- InChI=1S/C21H26N6O6/c1-32-16-10-6-14(7-11-16)22-20(30)26-24-18(28)4-3-5-19(29)25-27-21(31)23-15-8-12-17(33-2)13-9-15/h6-13H,3-5H2,1-2H3,(H,24,28)(H,25,29)(H2,22,26,30)(H2,23,27,31)
- InChI Key
- PCVDUAUEFLHVLK-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)NNC(=O)CCCC(=O)NNC(=O)Nc2ccc(OC)cc2)cc1
- Source
- ZINC000104081954
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 2 |
| Heteroatom Count | 12 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 6 |
| Topological Polar Surface Area | 158.92 Å2 | LogP | 0.763 |
| LogS | -3.939 | LogD | 2.298 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.002 | Pgp substrate | 0.01 |
| HIA | 0.955 | F20 % | 0.885 |
| F30 % | 0.025 | Caco-2 | -5.161 |
| MDCK | -5.617 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.975 | PPB | 64.655 |
| VD | 0.877 | Fu | 1.387 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.504 |
| CYP2A6 substrate | 0.385 | CYP2B6 substrate | 0.459 |
| CYP2C19 inhibitor | 0.58 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.844 | CYP2C9 inhibitor | 0.53 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.034 |
| CYP2D6 substrate | 0.906 | CYP2E1 substrate | 0.349 |
| CYP3A4 inhibitor | 0.283 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.624 | CL | 9.287 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.723 |
| Mutagenicity | 0.276 | Rat Oral Acute Toxicity | 0.075 |
| FDAMDD | 0.658 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.152 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.067 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -1.813 | IGC50 | 2.508 |
| LC50FM | 2.605 | LC50DM | 3.122 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.233 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.237 | NR-Aromatase | 0.025 |
| NR-ER | 0.662 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.186 | SR-ARE | 0.494 |
| SR-ATAD5 | 0.609 | SR-HSE | 0.014 |
| SR-MMP | 0.35 | SR-p53 | 0.617 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.