Compound information
- Natural Products
- ZC2804523
- Molecular Formula
- C29H32N2O7
- Molecular Weight
- 520.220951364 g/mol
- Structure
-
- IUPAC Name
- methyl (2S)-2-(benzyloxycarbonylamino)-5-[bis(4-methoxyphenyl)methylamino]-5-oxo-pentanoate
- InChI
- InChI=1S/C29H32N2O7/c1-35-23-13-9-21(10-14-23)27(22-11-15-24(36-2)16-12-22)31-26(32)18-17-25(28(33)37-3)30-29(34)38-19-20-7-5-4-6-8-20/h4-16,25,27H,17-19H2,1-3H3,(H,30,34)(H,31,32)/t25-/m0/s1
- InChI Key
- KHNAVSHGKPHLNK-VWLOTQADSA-N
- SMILES
- COC(=O)[C@H](CCC(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1)NC(=O)OCc1ccccc1
- Source
- ZINC000095871288
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 38 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 12 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 112.19 Å2 | LogP | 3.859 |
| LogS | -4.789 | LogD | 3.844 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.866 | Pgp substrate | 0.799 |
| HIA | 0.939 | F20 % | 0.003 |
| F30 % | 0.0 | Caco-2 | -4.76 |
| MDCK | -4.573 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 99.191 |
| VD | 0.057 | Fu | 2.173 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.695 |
| CYP2A6 substrate | 0.516 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.977 | CYP2C19 substrate | 0.954 |
| CYP2C8 substrate | 0.931 | CYP2C9 inhibitor | 0.87 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.963 | CYP2E1 substrate | 0.271 |
| CYP3A4 inhibitor | 0.911 | CYP3A4 substrate | 0.842 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.192 | CL | 4.763 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.371 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.118 |
| FDAMDD | 0.774 | Skin Sensitization | 0.057 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.03 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.416 | IGC50 | 4.746 |
| LC50FM | 1.807 | LC50DM | 4.409 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.205 | NR-AR-LBD | 0.22 |
| NR-AhR | 0.029 | NR-Aromatase | 0.048 |
| NR-ER | 0.715 | NR-ER-LBD | 0.413 |
| NR-PPAR-gamma | 0.302 | SR-ARE | 0.592 |
| SR-ATAD5 | 0.746 | SR-HSE | 0.201 |
| SR-MMP | 0.638 | SR-p53 | 0.218 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.