Compound information
- Natural Products
- ZC214498
- Molecular Formula
- C18H26N2O6
- Molecular Weight
- 366.179086552 g/mol
- Structure
-
- IUPAC Name
- methyl (2S)-2-[[(2R)-2-(benzyloxycarbonylamino)-3-hydroxy-propanoyl]amino]-4-methyl-pentanoate
- InChI
- InChI=1S/C18H26N2O6/c1-12(2)9-14(17(23)25-3)19-16(22)15(10-21)20-18(24)26-11-13-7-5-4-6-8-13/h4-8,12,14-15,21H,9-11H2,1-3H3,(H,19,22)(H,20,24)/t14-,15+/m0/s1
- InChI Key
- GDDNLCRRKSFBEC-LSDHHAIUSA-N
- SMILES
- COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1
- Source
- ZINC000005707225
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 113.96 Å2 | LogP | 1.918 |
| LogS | -3.295 | LogD | 2.34 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.154 | Pgp substrate | 0.022 |
| HIA | 0.964 | F20 % | 0.986 |
| F30 % | 0.006 | Caco-2 | -5.067 |
| MDCK | -4.983 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.638 | PPB | 61.5 |
| VD | 0.594 | Fu | 0.833 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.57 |
| CYP2A6 substrate | 0.365 | CYP2B6 substrate | 0.475 |
| CYP2C19 inhibitor | 0.804 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.615 | CYP2C9 inhibitor | 0.154 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.457 | CYP2E1 substrate | 0.208 |
| CYP3A4 inhibitor | 0.08 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.859 | CL | 6.335 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.523 |
| Mutagenicity | 0.368 | Rat Oral Acute Toxicity | 0.026 |
| FDAMDD | 0.077 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.534 | IGC50 | 2.161 |
| LC50FM | 3.331 | LC50DM | 4.597 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.157 | NR-AR-LBD | 0.278 |
| NR-AhR | 0.002 | NR-Aromatase | 0.038 |
| NR-ER | 0.288 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.214 | SR-ARE | 0.204 |
| SR-ATAD5 | 0.32 | SR-HSE | 0.087 |
| SR-MMP | 0.014 | SR-p53 | 0.022 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.