Compound information
- Natural Products
- ZC1984123
- Molecular Formula
- C24H30N2O5
- Molecular Weight
- 426.21547206 g/mol
- Structure
-
- IUPAC Name
- methyl (2S)-2-[[(2S)-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-/m0/s1
- InChI Key
- VJJCVQALEZQGME-SFTDATJTSA-N
- SMILES
- CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
- Source
- ZINC000004763232
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 | 4.272 |
| LogS | -5.294 | LogD | 3.938 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.151 | Pgp substrate | 0.017 |
| HIA | 0.949 | F20 % | 0.886 |
| F30 % | 0.003 | Caco-2 | -4.675 |
| MDCK | -4.585 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 98.024 |
| VD | 0.823 | Fu | 2.056 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.046 | CYP1A2 substrate | 0.752 |
| CYP2A6 substrate | 0.28 | CYP2B6 substrate | 0.421 |
| CYP2C19 inhibitor | 0.923 | CYP2C19 substrate | 0.902 |
| CYP2C8 substrate | 0.744 | CYP2C9 inhibitor | 0.365 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.858 | CYP2E1 substrate | 0.238 |
| CYP3A4 inhibitor | 0.309 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.76 | CL | 4.589 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.074 | Hepatotoxicity | 0.956 |
| Mutagenicity | 0.105 | Rat Oral Acute Toxicity | 0.094 |
| FDAMDD | 0.835 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.616 | IGC50 | 4.246 |
| LC50FM | 3.803 | LC50DM | 5.494 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.177 | NR-AR-LBD | 0.19 |
| NR-AhR | 0.005 | NR-Aromatase | 0.188 |
| NR-ER | 0.376 | NR-ER-LBD | 0.461 |
| NR-PPAR-gamma | 0.364 | SR-ARE | 0.184 |
| SR-ATAD5 | 0.56 | SR-HSE | 0.395 |
| SR-MMP | 0.563 | SR-p53 | 0.11 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.