Compound information
- Natural Products
- ZC1985836
- Molecular Formula
- C24H30N2O5
- Molecular Weight
- 426.21547206 g/mol
- Structure
-
- IUPAC Name
- methyl (2R)-2-[[(2R)-2-(benzyloxycarbonylamino)hexanoyl]amino]-3-phenyl-propanoate
- InChI
- InChI=1S/C24H30N2O5/c1-3-4-15-20(26-24(29)31-17-19-13-9-6-10-14-19)22(27)25-21(23(28)30-2)16-18-11-7-5-8-12-18/h5-14,20-21H,3-4,15-17H2,1-2H3,(H,25,27)(H,26,29)/t20-,21-/m1/s1
- InChI Key
- VJJCVQALEZQGME-NHCUHLMSSA-N
- SMILES
- CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OC
- Source
- ZINC000004763246
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 93.73 Å2 | LogP | 4.292 |
| LogS | -5.313 | LogD | 4.043 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.973 | Pgp substrate | 0.031 |
| HIA | 0.966 | F20 % | 0.909 |
| F30 % | 0.011 | Caco-2 | -4.867 |
| MDCK | -4.685 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.566 | PPB | 86.167 |
| VD | 0.709 | Fu | 1.631 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.044 | CYP1A2 substrate | 0.684 |
| CYP2A6 substrate | 0.231 | CYP2B6 substrate | 0.369 |
| CYP2C19 inhibitor | 0.961 | CYP2C19 substrate | 0.406 |
| CYP2C8 substrate | 0.679 | CYP2C9 inhibitor | 0.414 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.056 |
| CYP2D6 substrate | 0.48 | CYP2E1 substrate | 0.288 |
| CYP3A4 inhibitor | 0.98 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.758 | CL | 3.892 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.725 | Hepatotoxicity | 0.923 |
| Mutagenicity | 0.055 | Rat Oral Acute Toxicity | 0.174 |
| FDAMDD | 0.441 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.766 | IGC50 | 4.211 |
| LC50FM | 4.049 | LC50DM | 5.256 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.226 | NR-AR-LBD | 0.24 |
| NR-AhR | 0.004 | NR-Aromatase | 0.03 |
| NR-ER | 0.257 | NR-ER-LBD | 0.394 |
| NR-PPAR-gamma | 0.275 | SR-ARE | 0.296 |
| SR-ATAD5 | 0.326 | SR-HSE | 0.109 |
| SR-MMP | 0.073 | SR-p53 | 0.06 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.