Compound information
- Natural Products
- ZC2964458
- Molecular Formula
- C26H34N4O6
- Molecular Weight
- 498.247834808 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[6-[(4-ethoxycarbonylphenyl)carbamoylamino]hexylcarbamoylamino]benzoate
- InChI
- InChI=1S/C26H34N4O6/c1-3-35-23(31)19-9-13-21(14-10-19)29-25(33)27-17-7-5-6-8-18-28-26(34)30-22-15-11-20(12-16-22)24(32)36-4-2/h9-16H,3-8,17-18H2,1-2H3,(H2,27,29,33)(H2,28,30,34)
- InChI Key
- DUCOSDNEMMPOSS-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1ccc(NC(=O)NCCCCCCNC(=O)Nc2ccc(C(=O)OCC)cc2)cc1
- Source
- ZINC000004771155
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 36 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 13 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 134.86 Å2 | LogP | 4.63 |
| LogS | -6.321 | LogD | 3.778 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.974 |
| HIA | 0.97 | F20 % | 0.001 |
| F30 % | 0.0 | Caco-2 | -5.543 |
| MDCK | -5.23 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 90.677 |
| VD | 1.572 | Fu | 1.843 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.686 |
| CYP2A6 substrate | 0.362 | CYP2B6 substrate | 0.515 |
| CYP2C19 inhibitor | 0.746 | CYP2C19 substrate | 0.707 |
| CYP2C8 substrate | 0.705 | CYP2C9 inhibitor | 0.841 |
| CYP2C9 substrate | 0.129 | CYP2D6 inhibitor | 0.906 |
| CYP2D6 substrate | 0.808 | CYP2E1 substrate | 0.335 |
| CYP3A4 inhibitor | 0.185 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.757 | CL | 5.876 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.102 | Hepatotoxicity | 0.735 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.346 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.081 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.0 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.843 | IGC50 | 4.788 |
| LC50FM | 3.751 | LC50DM | 4.699 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.519 | NR-AR-LBD | 0.266 |
| NR-AhR | 0.138 | NR-Aromatase | 0.034 |
| NR-ER | 0.761 | NR-ER-LBD | 0.549 |
| NR-PPAR-gamma | 0.267 | SR-ARE | 0.677 |
| SR-ATAD5 | 0.621 | SR-HSE | 0.053 |
| SR-MMP | 0.888 | SR-p53 | 0.646 |
Similar covalent drugs
No similar covalent drugs found for this compound.